4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid

C17H19NO3 — CID 81354482

IUPAC4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
SMILESCOc1cccc([C@H](C)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H19NO3/c1-12(15-4-3-5-16(10-15)21-2)18-11-13-6-8-14(9-7-13)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyFVAYALQRHMXTTG-LBPRGKRZSA-N
MW285.34 g/mol
LogP3.24
Rot. Bonds6

About 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid

4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid (PubChem CID 81354482) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
PubChem CID81354482
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
SMILESCOc1cccc([C@H](C)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H19NO3/c1-12(15-4-3-5-16(10-15)21-2)18-11-13-6-8-14(9-7-13)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)/t12-/m0/s1
InChIKeyFVAYALQRHMXTTG-LBPRGKRZSA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
methyl 5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylate
CID 81354745
1-[4-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenyl]-1-phenylpropan-2-amine
CID 68841797
2-methoxy-5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81354169
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
(1R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376275
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103258045
N-butan-2-yl-2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]acetamide
CID 81373552
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81354995

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid (CID 81354482) is 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid is COc1cccc([C@H](C)NCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
The InChIKey is FVAYALQRHMXTTG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(15-4-3-5-16(10-15)21-2)18-11-13-6-8-14(9-7-13)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid?
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 81354482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).