3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine

C18H16ClNO — CID 57296917

IUPAC3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine
SMILESC=C(CC(N)c1ccccc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H16ClNO/c1-12(9-16(20)13-5-3-2-4-6-13)18-11-14-10-15(19)7-8-17(14)21-18/h2-8,10-11,16H,1,9,20H2
InChIKeyCIHRCJATCRMBSU-UHFFFAOYSA-N
MW297.79 g/mol
LogP5.19
Rot. Bonds4

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

3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine (PubChem CID 57296917) has the molecular formula C18H16ClNO and a molecular weight of 297.79 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine
PubChem CID57296917
Molecular FormulaC18H16ClNO
Molecular Weight297.79 g/mol
Exact Mass297.09
IUPAC Name3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine
SMILESC=C(CC(N)c1ccccc1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C18H16ClNO/c1-12(9-16(20)13-5-3-2-4-6-13)18-11-14-10-15(19)7-8-17(14)21-18/h2-8,10-11,16H,1,9,20H2
InChIKeyCIHRCJATCRMBSU-UHFFFAOYSA-N
XLogP5.19
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.79
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine (CID 57296917) is 3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine is C=C(CC(N)c1ccccc1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine?
The InChIKey is CIHRCJATCRMBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO/c1-12(9-16(20)13-5-3-2-4-6-13)18-11-14-10-15(19)7-8-17(14)21-18/h2-8,10-11,16H,1,9,20H2.
What are the key properties of 3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine?
3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine has a molecular weight of 297.79 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-yl)-1-phenylbut-3-en-1-amine is sourced from PubChem (CID 57296917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).