(E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine

C18H22ClNS — CID 103093652

IUPAC(E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C(C)=C/c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H22ClNS/c1-4-11-20-14(3)13(2)12-17-9-10-18(21-17)15-5-7-16(19)8-6-15/h5-10,12,14,20H,4,11H2,1-3H3/b13-12+
InChIKeyAPLVWMKJBPYIDA-OUKQBFOZSA-N
MW319.90 g/mol
LogP5.86
Rot. Bonds6

About (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine

(E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine (PubChem CID 103093652) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine
PubChem CID103093652
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name(E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C(C)=C/c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C18H22ClNS/c1-4-11-20-14(3)13(2)12-17-9-10-18(21-17)15-5-7-16(19)8-6-15/h5-10,12,14,20H,4,11H2,1-3H3/b13-12+
InChIKeyAPLVWMKJBPYIDA-OUKQBFOZSA-N
XLogP5.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine?
The IUPAC name of (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine (CID 103093652) is (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine?
The canonical SMILES for (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine is CCCNC(C)/C(C)=C/c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine?
The InChIKey is APLVWMKJBPYIDA-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-4-11-20-14(3)13(2)12-17-9-10-18(21-17)15-5-7-16(19)8-6-15/h5-10,12,14,20H,4,11H2,1-3H3/b13-12+.
What are the key properties of (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine?
(E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine has a molecular weight of 319.90 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-(4-chlorophenyl)thiophen-2-yl]-3-methyl-N-propylbut-3-en-2-amine is sourced from PubChem (CID 103093652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).