3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol

C10H12ClNO — CID 130779704

IUPAC3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
SMILESC=CC[C@@H](N)c1cccc(O)c1Cl
InChIInChI=1S/C10H12ClNO/c1-2-4-8(12)7-5-3-6-9(13)10(7)11/h2-3,5-6,8,13H,1,4,12H2/t8-/m1/s1
InChIKeyMRMJJACFKMXZEB-MRVPVSSYSA-N
MW197.67 g/mol
LogP2.62
Rot. Bonds3

About 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol

3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol (PubChem CID 130779704) has the molecular formula C10H12ClNO and a molecular weight of 197.67 g/mol. Its IUPAC name is 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol.

Molecular Properties

Compound Name3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
PubChem CID130779704
Molecular FormulaC10H12ClNO
Molecular Weight197.67 g/mol
Exact Mass197.06
IUPAC Name3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
SMILESC=CC[C@@H](N)c1cccc(O)c1Cl
InChIInChI=1S/C10H12ClNO/c1-2-4-8(12)7-5-3-6-9(13)10(7)11/h2-3,5-6,8,13H,1,4,12H2/t8-/m1/s1
InChIKeyMRMJJACFKMXZEB-MRVPVSSYSA-N
XLogP2.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-(2,3-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171204537
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
6-[(1R)-1-aminobut-3-enyl]-2,3-dichlorophenol
CID 131032181
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
4-[(1R)-1-aminobut-3-enyl]benzene-1,2,3-triol
CID 130649274
2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride
CID 171253865
3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
CID 55295901
4-[(1R)-1-aminobut-3-enyl]naphthalen-1-ol;hydrochloride
CID 171208887
(1S)-1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55270848

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol?
The IUPAC name of 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol (CID 130779704) is 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol.
What is the SMILES notation for 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol?
The canonical SMILES for 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol is C=CC[C@@H](N)c1cccc(O)c1Cl.
What is the InChIKey of 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol?
The InChIKey is MRMJJACFKMXZEB-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-2-4-8(12)7-5-3-6-9(13)10(7)11/h2-3,5-6,8,13H,1,4,12H2/t8-/m1/s1.
What are the key properties of 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol?
3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol has a molecular weight of 197.67 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol is sourced from PubChem (CID 130779704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).