4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid

C17H19NO3 — CID 82139721

IUPAC4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid
SMILESCOc1cccc(C(CN)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H19NO3/c1-21-16-4-2-3-14(10-16)15(11-18)9-12-5-7-13(8-6-12)17(19)20/h2-8,10,15H,9,11,18H2,1H3,(H,19,20)
InChIKeyOMEKRHXNWFURDO-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.68
Rot. Bonds6

About 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid

4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid (PubChem CID 82139721) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid
PubChem CID82139721
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid
SMILESCOc1cccc(C(CN)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H19NO3/c1-21-16-4-2-3-14(10-16)15(11-18)9-12-5-7-13(8-6-12)17(19)20/h2-8,10,15H,9,11,18H2,1H3,(H,19,20)
InChIKeyOMEKRHXNWFURDO-UHFFFAOYSA-N
XLogP2.68
TPSA72.55 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 ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol
CID 83972592
4-[3-amino-2-(3-methoxyphenyl)propyl]-2-methoxyphenol
CID 83972582
2-(3-methoxyphenyl)-3-(4-propoxyphenyl)propan-1-amine
CID 83972609
4-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]benzoic acid
CID 81354482
3-(3,4-diethoxyphenyl)-2-(3-methoxyphenyl)propan-1-amine
CID 83972590
3-fluoro-2-(3-methoxyphenyl)propan-1-amine
CID 83817226
2-(3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 117242945
N-[(2S)-2-(3-methoxyphenyl)-3-phenylpropyl]benzamide
CID 11110747
3-(4-methylphenyl)-2-(3-phenoxyphenyl)propan-1-amine
CID 83973436
2-(3-methoxyphenyl)-3-(3-propoxyphenyl)propan-1-amine
CID 83972606
2-(3-methoxyphenyl)-3-(4-methoxy-3-propoxyphenyl)propan-1-amine
CID 83972587
methyl 2-(3-methoxyphenyl)-3-phenylpropanoate
CID 21257567

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid?
The IUPAC name of 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid (CID 82139721) is 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid?
The canonical SMILES for 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid is COc1cccc(C(CN)Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid?
The InChIKey is OMEKRHXNWFURDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-21-16-4-2-3-14(10-16)15(11-18)9-12-5-7-13(8-6-12)17(19)20/h2-8,10,15H,9,11,18H2,1H3,(H,19,20).
What are the key properties of 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid?
4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid is sourced from PubChem (CID 82139721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).