1-(2-chlorophenyl)but-3-en-1-amine

C10H12ClN — CID 15322297

IUPAC1-(2-chlorophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1Cl
InChIInChI=1S/C10H12ClN/c1-2-5-10(12)8-6-3-4-7-9(8)11/h2-4,6-7,10H,1,5,12H2
InChIKeyPTIDTACXPPQDAI-UHFFFAOYSA-N
MW181.67 g/mol
LogP2.92
Rot. Bonds3

About 1-(2-chlorophenyl)but-3-en-1-amine

1-(2-chlorophenyl)but-3-en-1-amine (PubChem CID 15322297) has the molecular formula C10H12ClN and a molecular weight of 181.67 g/mol. Its IUPAC name is 1-(2-chlorophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(2-chlorophenyl)but-3-en-1-amine
PubChem CID15322297
Molecular FormulaC10H12ClN
Molecular Weight181.67 g/mol
Exact Mass181.07
IUPAC Name1-(2-chlorophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccccc1Cl
InChIInChI=1S/C10H12ClN/c1-2-5-10(12)8-6-3-4-7-9(8)11/h2-4,6-7,10H,1,5,12H2
InChIKeyPTIDTACXPPQDAI-UHFFFAOYSA-N
XLogP2.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.67
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277
(1R)-1-(2,3-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171204537
(1S)-1-(3-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171228893
(1S)-1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55270848
1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55273070
3-[(1S)-1-aminobut-3-enyl]-4-chloroaniline
CID 131122892
3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 130779704
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171229179
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 55295815
1-[2-(2-aminoethyl)phenyl]but-3-en-1-amine
CID 55272095
4-(1-aminobut-3-enyl)-3-chlorobenzonitrile
CID 130062377

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)but-3-en-1-amine?
The IUPAC name of 1-(2-chlorophenyl)but-3-en-1-amine (CID 15322297) is 1-(2-chlorophenyl)but-3-en-1-amine.
What is the SMILES notation for 1-(2-chlorophenyl)but-3-en-1-amine?
The canonical SMILES for 1-(2-chlorophenyl)but-3-en-1-amine is C=CCC(N)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)but-3-en-1-amine?
The InChIKey is PTIDTACXPPQDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN/c1-2-5-10(12)8-6-3-4-7-9(8)11/h2-4,6-7,10H,1,5,12H2.
What are the key properties of 1-(2-chlorophenyl)but-3-en-1-amine?
1-(2-chlorophenyl)but-3-en-1-amine has a molecular weight of 181.67 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)but-3-en-1-amine is sourced from PubChem (CID 15322297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).