2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid

C17H19NO2 — CID 103258886

IUPAC2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
SMILESCc1ccc([C@H](C)NCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-12-7-9-14(10-8-12)13(2)18-11-15-5-3-4-6-16(15)17(19)20/h3-10,13,18H,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyCIKFTOMEZJBGPR-ZDUSSCGKSA-N
MW269.34 g/mol
LogP3.54
Rot. Bonds5

About 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid

2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 103258886) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
PubChem CID103258886
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid
SMILESCc1ccc([C@H](C)NCc2ccccc2C(=O)O)cc1
InChIInChI=1S/C17H19NO2/c1-12-7-9-14(10-8-12)13(2)18-11-15-5-3-4-6-16(15)17(19)20/h3-10,13,18H,11H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyCIKFTOMEZJBGPR-ZDUSSCGKSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81356256
2-[[[(1R)-1-(2-methylphenyl)ethyl]amino]methyl]benzoic acid
CID 103258145
2-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 103258765
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
2-[[1-(2,5-dimethylfuran-3-yl)ethylamino]methyl]benzoic acid
CID 103246125
2-[(but-3-en-2-ylamino)methyl]benzoic acid
CID 103264945
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[(1-phenylethylamino)methyl]phenol
CID 3669487
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
(1R)-1-(4-methylphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 81348504

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid (CID 103258886) is 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid is Cc1ccc([C@H](C)NCc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is CIKFTOMEZJBGPR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-7-9-14(10-8-12)13(2)18-11-15-5-3-4-6-16(15)17(19)20/h3-10,13,18H,11H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid?
2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 269.34 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 103258886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).