3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid

C11H13NO2 — CID 55274508

IUPAC3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
SMILESC=C[C@@H](N)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C11H13NO2/c1-3-10(12)9-6-8(11(13)14)5-4-7(9)2/h3-6,10H,1,12H2,2H3,(H,13,14)/t10-/m1/s1
InChIKeyGIDGOHHKRBAYGA-SNVBAGLBSA-N
MW191.23 g/mol
LogP1.88
Rot. Bonds3

About 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid

3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid (PubChem CID 55274508) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
PubChem CID55274508
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
SMILESC=C[C@@H](N)c1cc(C(=O)O)ccc1C
InChIInChI=1S/C11H13NO2/c1-3-10(12)9-6-8(11(13)14)5-4-7(9)2/h3-6,10H,1,12H2,2H3,(H,13,14)/t10-/m1/s1
InChIKeyGIDGOHHKRBAYGA-SNVBAGLBSA-N
XLogP1.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55295675
4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid
CID 130614743
3-[(S)-amino(carboxy)methyl]-4-methylbenzoic acid
CID 66510614
4-methyl-3-propan-2-ylbenzoic acid
CID 23530580
3-(1-hydroxyethyl)-4-methylbenzoic acid
CID 83387982
(1R)-1-(5-bromo-2-methylphenyl)prop-2-en-1-amine;hydrochloride
CID 171203845
4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
CID 171198125
4-[(1R)-1-aminoprop-2-enyl]-2,5-dimethylphenol
CID 130612517
3-(2-hydroxypropan-2-yl)-4-methylbenzoic acid
CID 83384782
4-methyl-3-prop-2-enoxybenzoic acid
CID 23510414
4-[(1S)-1-amino-2-hydroxyethyl]-3-methylbenzoic acid
CID 66513892
4-methyl-3-[1-(thietan-2-yl)ethyl]benzoic acid
CID 134384719

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid?
The IUPAC name of 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid (CID 55274508) is 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid is C=C[C@@H](N)c1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid?
The InChIKey is GIDGOHHKRBAYGA-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-10(12)9-6-8(11(13)14)5-4-7(9)2/h3-6,10H,1,12H2,2H3,(H,13,14)/t10-/m1/s1.
What are the key properties of 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid?
3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid is sourced from PubChem (CID 55274508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).