A1IHK

4-[(4-aminophenyl)methyl]aniline

Created:	2024-07-09
Last modified:	2025-02-05

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1 entries where A1IHK is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	29
Chiral Atom Count	0
Bond Count	30
Aromatic Bond Count	12

2D diagram of A1IHK

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Chemical Component Summary
Name	4-[(4-aminophenyl)methyl]aniline
Systematic Name (OpenEye OEToolkits)	4-[(4-aminophenyl)methyl]aniline
Formula	C₁₃ H₁₄ N₂
Molecular Weight	198.264
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Nc1ccc(Cc2ccc(N)cc2)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2ccc(cc2)N)N
Canonical SMILES	CACTVS	3.385	Nc1ccc(Cc2ccc(N)cc2)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Cc2ccc(cc2)N)N
InChI	InChI	1.06	InChI=1S/C13H14N2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8H,9,14-15H2
InChIKey	InChI	1.06	YBRVSVVVWCFQMG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	7577
ChEMBL	CHEMBL85728
ChEBI	CHEBI:32506
CCDC/CSD	CEHCOH, FIDLIO, QOQJOX, FIDLOU, CEHCOH01, MDANAC11
COD	4505071, 7211896

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.