4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid

C22H28N2O2 — CID 122031346

IUPAC4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccccc2CN2CCCCCC2)cc1
InChIInChI=1S/C22H28N2O2/c25-22(26)19-11-9-18(10-12-19)15-23-16-20-7-3-4-8-21(20)17-24-13-5-1-2-6-14-24/h3-4,7-12,23H,1-2,5-6,13-17H2,(H,25,26)
InChIKeyDFACAMRRLRWING-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.05
Rot. Bonds7

About 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid

4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid (PubChem CID 122031346) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
PubChem CID122031346
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCc2ccccc2CN2CCCCCC2)cc1
InChIInChI=1S/C22H28N2O2/c25-22(26)19-11-9-18(10-12-19)15-23-16-20-7-3-4-8-21(20)17-24-13-5-1-2-6-14-24/h3-4,7-12,23H,1-2,5-6,13-17H2,(H,25,26)
InChIKeyDFACAMRRLRWING-UHFFFAOYSA-N
XLogP4.05
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(azepan-1-ylmethyl)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

N-benzyl-1-phenylmethanamine;1-benzylpiperidine
CID 123620397
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 6459710
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
N-[2-oxo-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]ethyl]-2-phenylacetamide
CID 41438782
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]hydroxylamine
CID 117314853
4-(methylsulfonylmethyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8969533
N-(naphthalen-1-ylmethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 56809382
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid (CID 122031346) is 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCc2ccccc2CN2CCCCCC2)cc1.
What is the InChIKey of 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid?
The InChIKey is DFACAMRRLRWING-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-22(26)19-11-9-18(10-12-19)15-23-16-20-7-3-4-8-21(20)17-24-13-5-1-2-6-14-24/h3-4,7-12,23H,1-2,5-6,13-17H2,(H,25,26).
What are the key properties of 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid?
4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid has a molecular weight of 352.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 122031346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).