4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride

C10H12ClNO2 — CID 171198125

IUPAC4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
SMILESC=C[C@@H](N)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C10H11NO2.ClH/c1-2-9(11)7-3-5-8(6-4-7)10(12)13;/h2-6,9H,1,11H2,(H,12,13);1H/t9-;/m1./s1
InChIKeyCNOQYAZUOSQYIH-SBSPUUFOSA-N
MW213.66 g/mol
LogP1.99
Rot. Bonds3

About 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride

4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride (PubChem CID 171198125) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
PubChem CID171198125
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride
SMILESC=C[C@@H](N)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/C10H11NO2.ClH/c1-2-9(11)7-3-5-8(6-4-7)10(12)13;/h2-6,9H,1,11H2,(H,12,13);1H/t9-;/m1./s1
InChIKeyCNOQYAZUOSQYIH-SBSPUUFOSA-N
XLogP1.99
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.99
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

methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
2-[4-(1-aminoprop-2-enyl)phenyl]acetic acid
CID 55273244
(1S)-1-(4-tert-butylphenyl)prop-2-en-1-amine;hydrochloride
CID 171221389
4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid
CID 130614743
4-(1-aminoprop-2-enyl)-3-fluorobenzoic acid
CID 55295675
3-[(1R)-1-aminoprop-2-enyl]-4-methylbenzoic acid
CID 55274508
N-[4-[(1S)-1-aminoprop-2-enyl]phenyl]acetamide
CID 131124936
4-[(1S)-1-amino-2,2-dimethylpropyl]benzoic acid
CID 171238860
bis(prop-1-ene);terephthalic acid
CID 159254525
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
1-(4-chlorophenyl)prop-2-en-1-amine
CID 12987192
ethene;terephthalic acid
CID 18755810

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride (CID 171198125) is 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride is C=C[C@@H](N)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride?
The InChIKey is CNOQYAZUOSQYIH-SBSPUUFOSA-N. The full InChI is InChI=1S/C10H11NO2.ClH/c1-2-9(11)7-3-5-8(6-4-7)10(12)13;/h2-6,9H,1,11H2,(H,12,13);1H/t9-;/m1./s1.
What are the key properties of 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride?
4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride has a molecular weight of 213.66 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoprop-2-enyl]benzoic acid;hydrochloride is sourced from PubChem (CID 171198125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).