3-(1-aminopropan-2-yl)benzoic acid

C10H13NO2 — CID 55255769

IUPAC3-(1-aminopropan-2-yl)benzoic acid
SMILESCC(CN)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,6,11H2,1H3,(H,12,13)
InChIKeyMPSNVZUSDMBWMI-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.45
Rot. Bonds3

About 3-(1-aminopropan-2-yl)benzoic acid

3-(1-aminopropan-2-yl)benzoic acid (PubChem CID 55255769) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-(1-aminopropan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(1-aminopropan-2-yl)benzoic acid
PubChem CID55255769
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-(1-aminopropan-2-yl)benzoic acid
SMILESCC(CN)c1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,6,11H2,1H3,(H,12,13)
InChIKeyMPSNVZUSDMBWMI-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

S-methyl 3-(1-aminopropan-2-yl)benzenecarbothioate
CID 167092900
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
3-(3-amino-2-hydroxypropyl)benzoic acid
CID 83442546
3-(1,5-dihydroxyhexyl)benzoic acid
CID 175571650
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
CID 175005930
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
3-(2-phenylpropylamino)benzoic acid
CID 43139349
3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid
CID 55277115

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropan-2-yl)benzoic acid?
The IUPAC name of 3-(1-aminopropan-2-yl)benzoic acid (CID 55255769) is 3-(1-aminopropan-2-yl)benzoic acid.
What is the SMILES notation for 3-(1-aminopropan-2-yl)benzoic acid?
The canonical SMILES for 3-(1-aminopropan-2-yl)benzoic acid is CC(CN)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(1-aminopropan-2-yl)benzoic acid?
The InChIKey is MPSNVZUSDMBWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,6,11H2,1H3,(H,12,13).
What are the key properties of 3-(1-aminopropan-2-yl)benzoic acid?
3-(1-aminopropan-2-yl)benzoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropan-2-yl)benzoic acid is sourced from PubChem (CID 55255769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).