4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid

C16H18N2O2 — CID 168845586

IUPAC4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
SMILESNCc1ccc(CNCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H18N2O2/c17-9-12-1-3-13(4-2-12)10-18-11-14-5-7-15(8-6-14)16(19)20/h1-8,18H,9-11,17H2,(H,19,20)
InChIKeySWJBQWZXBOUTBM-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.13
Rot. Bonds6

About 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid

4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 168845586) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID168845586
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
SMILESNCc1ccc(CNCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H18N2O2/c17-9-12-1-3-13(4-2-12)10-18-11-14-5-7-15(8-6-14)16(19)20/h1-8,18H,9-11,17H2,(H,19,20)
InChIKeySWJBQWZXBOUTBM-UHFFFAOYSA-N
XLogP2.13
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
4-(aminomethyl)benzoic acid;[4-(aminomethyl)phenyl]methanol
CID 159984527
4-[[(4-ethylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 2988484
4-[[(4-chlorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6458865
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
CID 83109931
4-[(E)-4-[4-(aminomethyl)phenyl]-1-oxobut-2-en-2-yl]benzoic acid
CID 174343021
4-[(2-methylidenebutylamino)methyl]benzoic acid
CID 122035190
4-[[(5-methylpyrazin-2-yl)methylamino]methyl]benzoic acid
CID 62845546
4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine
CID 160698628
4-[(2-phosphonoethylamino)methyl]benzoic acid
CID 154020772
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid (CID 168845586) is 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid is NCc1ccc(CNCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is SWJBQWZXBOUTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c17-9-12-1-3-13(4-2-12)10-18-11-14-5-7-15(8-6-14)16(19)20/h1-8,18H,9-11,17H2,(H,19,20).
What are the key properties of 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid?
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 168845586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).