(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine

C10H12ClNO — CID 55270647

IUPAC(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C10H12ClNO/c1-3-9(12)7-4-5-8(11)10(6-7)13-2/h3-6,9H,1,12H2,2H3/t9-/m0/s1
InChIKeyKZFNCGGPEFMZIS-VIFPVBQESA-N
MW197.66 g/mol
LogP2.53
Rot. Bonds3

About (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine

(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine (PubChem CID 55270647) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine
PubChem CID55270647
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccc(Cl)c(OC)c1
InChIInChI=1S/C10H12ClNO/c1-3-9(12)7-4-5-8(11)10(6-7)13-2/h3-6,9H,1,12H2,2H3/t9-/m0/s1
InChIKeyKZFNCGGPEFMZIS-VIFPVBQESA-N
XLogP2.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4-fluoro-3-methoxyphenyl)prop-2-en-1-amine;hydrochloride
CID 171205858
(4-chloro-3-methoxyphenyl)-(4-propan-2-ylphenyl)methanamine
CID 79700112
1-(4-chloro-3-methoxyphenyl)-2,2-dimethoxyethanamine
CID 79698300
1-(4-chloro-3-methoxyphenyl)-2,3-dimethylbutan-1-amine
CID 105007097
(4-chloro-3-methoxyphenyl)-(3,4-dimethylphenyl)methanamine
CID 105006817
(4-chloro-3-methoxyphenyl)-(3,5-dichlorophenyl)methanamine
CID 105007027
1-chloro-4-(difluoromethyl)-2-methoxybenzene
CID 84664383
4-[(1S)-1-aminoprop-2-enyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219306
(4-chloro-3-methoxyphenyl)-(4-fluorophenyl)methanamine
CID 79701060
methyl (2R)-2-amino-2-(4-chloro-3-methoxyphenyl)acetate
CID 171230748
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706
(1S)-1-(4-methoxy-3-phenylmethoxyphenyl)prop-2-en-1-amine
CID 171232603

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine (CID 55270647) is (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine is C=C[C@H](N)c1ccc(Cl)c(OC)c1.
What is the InChIKey of (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine?
The InChIKey is KZFNCGGPEFMZIS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12ClNO/c1-3-9(12)7-4-5-8(11)10(6-7)13-2/h3-6,9H,1,12H2,2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine?
(1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine has a molecular weight of 197.66 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chloro-3-methoxyphenyl)prop-2-en-1-amine is sourced from PubChem (CID 55270647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).