3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid

C15H16N2O2 — CID 103258914

IUPAC3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
SMILESC[C@H](NCc1cccc(C(=O)O)c1)c1ccncc1
InChIInChI=1S/C15H16N2O2/c1-11(13-5-7-16-8-6-13)17-10-12-3-2-4-14(9-12)15(18)19/h2-9,11,17H,10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyVLDMPEVVBSWIRD-NSHDSACASA-N
MW256.31 g/mol
LogP2.63
Rot. Bonds5

About 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid

3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid (PubChem CID 103258914) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
PubChem CID103258914
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
SMILESC[C@H](NCc1cccc(C(=O)O)c1)c1ccncc1
InChIInChI=1S/C15H16N2O2/c1-11(13-5-7-16-8-6-13)17-10-12-3-2-4-14(9-12)15(18)19/h2-9,11,17H,10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyVLDMPEVVBSWIRD-NSHDSACASA-N
XLogP2.63
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[[(1S)-1-pyridin-4-ylethyl]amino]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-[[1-(3-bromophenyl)ethylamino]methyl]benzoic acid
CID 103241329
3-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258711
3-[[[(1S)-1-phenylethyl]amino]methyl]benzamide
CID 28564891
4-fluoro-3-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid
CID 107453139
3-[[1-[4-(cyclopropanecarbonylamino)phenyl]ethylamino]methyl]benzoic acid
CID 122030150
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]furan-3-carboxylic acid
CID 113432548
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]thiophene-3-carboxylic acid
CID 81405327
3-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 103256513
2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid
CID 103258913
(1R)-1-pyridin-4-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 107104527
3-[[(3-methyl-3-phenylbutan-2-yl)amino]methyl]benzoic acid
CID 122030981
3-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]benzoic acid
CID 106350971

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid (CID 103258914) is 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid is C[C@H](NCc1cccc(C(=O)O)c1)c1ccncc1.
What is the InChIKey of 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid?
The InChIKey is VLDMPEVVBSWIRD-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11(13-5-7-16-8-6-13)17-10-12-3-2-4-14(9-12)15(18)19/h2-9,11,17H,10H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid?
3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid has a molecular weight of 256.31 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103258914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).