1-(3-chlorophenyl)-4-methylpent-4-en-1-amine

C12H16ClN — CID 114474120

IUPAC1-(3-chlorophenyl)-4-methylpent-4-en-1-amine
SMILESC=C(C)CCC(N)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClN/c1-9(2)6-7-12(14)10-4-3-5-11(13)8-10/h3-5,8,12H,1,6-7,14H2,2H3
InChIKeyKREKPPMOLCFPRL-UHFFFAOYSA-N
MW209.72 g/mol
LogP3.70
Rot. Bonds4

About 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine

1-(3-chlorophenyl)-4-methylpent-4-en-1-amine (PubChem CID 114474120) has the molecular formula C12H16ClN and a molecular weight of 209.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methylpent-4-en-1-amine
PubChem CID114474120
Molecular FormulaC12H16ClN
Molecular Weight209.72 g/mol
Exact Mass209.10
IUPAC Name1-(3-chlorophenyl)-4-methylpent-4-en-1-amine
SMILESC=C(C)CCC(N)c1cccc(Cl)c1
InChIInChI=1S/C12H16ClN/c1-9(2)6-7-12(14)10-4-3-5-11(13)8-10/h3-5,8,12H,1,6-7,14H2,2H3
InChIKeyKREKPPMOLCFPRL-UHFFFAOYSA-N
XLogP3.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.72
LogP ≤ 53.70
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-(3-chlorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219115
1-(3,4-dichlorophenyl)-4-methylpent-4-en-1-amine
CID 114475615
1-(4-chloro-2-fluorophenyl)-4-methylpent-4-en-1-amine
CID 114474679
(1R)-1-(3-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171199565
(1S)-1-(3-chlorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171219117
(1S)-1-(3-chlorophenyl)hexan-1-amine;hydrochloride
CID 171219101
1-(3-chlorophenyl)decan-1-amine
CID 63412045
1-(3-chlorophenyl)undecan-1-amine
CID 63411961
(1S)-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171219105
2-(3-chlorophenoxy)-6-methylhept-6-en-3-amine
CID 105182592
1-(3-chlorophenyl)-4-ethylsulfonylbutan-1-amine
CID 65095643
O-[(3Z)-1-amino-1-(3-chlorophenyl)-5-methylhexa-3,5-dien-3-yl]hydroxylamine
CID 89233149

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine?
The IUPAC name of 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine (CID 114474120) is 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine?
The canonical SMILES for 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine is C=C(C)CCC(N)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine?
The InChIKey is KREKPPMOLCFPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN/c1-9(2)6-7-12(14)10-4-3-5-11(13)8-10/h3-5,8,12H,1,6-7,14H2,2H3.
What are the key properties of 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine?
1-(3-chlorophenyl)-4-methylpent-4-en-1-amine has a molecular weight of 209.72 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methylpent-4-en-1-amine is sourced from PubChem (CID 114474120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).