3-(3-aminophenyl)-2-methylpropanoic acid

C10H13NO2 — CID 66894775

IUPAC3-(3-aminophenyl)-2-methylpropanoic acid
SMILESCC(Cc1cccc(N)c1)C(=O)O
InChIInChI=1S/C10H13NO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7H,5,11H2,1H3,(H,12,13)
InChIKeyPSHHGHLPWFEVLB-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.53
Rot. Bonds3

About 3-(3-aminophenyl)-2-methylpropanoic acid

3-(3-aminophenyl)-2-methylpropanoic acid (PubChem CID 66894775) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(3-aminophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-aminophenyl)-2-methylpropanoic acid
PubChem CID66894775
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-(3-aminophenyl)-2-methylpropanoic acid
SMILESCC(Cc1cccc(N)c1)C(=O)O
InChIInChI=1S/C10H13NO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7H,5,11H2,1H3,(H,12,13)
InChIKeyPSHHGHLPWFEVLB-UHFFFAOYSA-N
XLogP1.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
3-[[2-(3-aminophenyl)acetyl]amino]-2-methylpropanoic acid
CID 65349881
4-[1-(3-aminophenyl)propan-2-yl]benzoic acid
CID 67036774
3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
CID 84703295
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
(2R)-3-(3-chlorophenyl)-2-methylpropanoic acid;molecular fluorine
CID 167711983
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-acetyloxy-3-(3-aminophenyl)propanoic acid
CID 18405431
CID 67530586
CID 67530586

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-aminophenyl)-2-methylpropanoic acid (CID 66894775) is 3-(3-aminophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-aminophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-aminophenyl)-2-methylpropanoic acid is CC(Cc1cccc(N)c1)C(=O)O.
What is the InChIKey of 3-(3-aminophenyl)-2-methylpropanoic acid?
The InChIKey is PSHHGHLPWFEVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-4,6-7H,5,11H2,1H3,(H,12,13).
What are the key properties of 3-(3-aminophenyl)-2-methylpropanoic acid?
3-(3-aminophenyl)-2-methylpropanoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 66894775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).