3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine

C17H18ClN — CID 67423203

IUPAC3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine
SMILESC=C(CC(N)c1ccccc1)c1cc(Cl)ccc1C
InChIInChI=1S/C17H18ClN/c1-12-8-9-15(18)11-16(12)13(2)10-17(19)14-6-4-3-5-7-14/h3-9,11,17H,2,10,19H2,1H3
InChIKeyPJALEIHELWUFEH-UHFFFAOYSA-N
MW271.79 g/mol
LogP4.75
Rot. Bonds4

About 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine

3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine (PubChem CID 67423203) has the molecular formula C17H18ClN and a molecular weight of 271.79 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine
PubChem CID67423203
Molecular FormulaC17H18ClN
Molecular Weight271.79 g/mol
Exact Mass271.11
IUPAC Name3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine
SMILESC=C(CC(N)c1ccccc1)c1cc(Cl)ccc1C
InChIInChI=1S/C17H18ClN/c1-12-8-9-15(18)11-16(12)13(2)10-17(19)14-6-4-3-5-7-14/h3-9,11,17H,2,10,19H2,1H3
InChIKeyPJALEIHELWUFEH-UHFFFAOYSA-N
XLogP4.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine (CID 67423203) is 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine is C=C(CC(N)c1ccccc1)c1cc(Cl)ccc1C.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine?
The InChIKey is PJALEIHELWUFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN/c1-12-8-9-15(18)11-16(12)13(2)10-17(19)14-6-4-3-5-7-14/h3-9,11,17H,2,10,19H2,1H3.
What are the key properties of 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine?
3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine has a molecular weight of 271.79 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-1-phenylbut-3-en-1-amine is sourced from PubChem (CID 67423203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).