N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine

C20H23NOS — CID 21315906

IUPACN-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine
SMILESCCCCN(C)c1c(-c2ccc(OC)cc2)sc2ccccc12
InChIInChI=1S/C20H23NOS/c1-4-5-14-21(2)19-17-8-6-7-9-18(17)23-20(19)15-10-12-16(22-3)13-11-15/h6-13H,4-5,14H2,1-3H3
InChIKeyYUWCPWFAFLBQDQ-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.81
Rot. Bonds6

About N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine

N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine (PubChem CID 21315906) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine
PubChem CID21315906
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC NameN-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine
SMILESCCCCN(C)c1c(-c2ccc(OC)cc2)sc2ccccc12
InChIInChI=1S/C20H23NOS/c1-4-5-14-21(2)19-17-8-6-7-9-18(17)23-20(19)15-10-12-16(22-3)13-11-15/h6-13H,4-5,14H2,1-3H3
InChIKeyYUWCPWFAFLBQDQ-UHFFFAOYSA-N
XLogP5.81
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.48
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine?
The IUPAC name of N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine (CID 21315906) is N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine.
What is the SMILES notation for N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine?
The canonical SMILES for N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine is CCCCN(C)c1c(-c2ccc(OC)cc2)sc2ccccc12.
What is the InChIKey of N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine?
The InChIKey is YUWCPWFAFLBQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-4-5-14-21(2)19-17-8-6-7-9-18(17)23-20(19)15-10-12-16(22-3)13-11-15/h6-13H,4-5,14H2,1-3H3.
What are the key properties of N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine?
N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine has a molecular weight of 325.48 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine is sourced from PubChem (CID 21315906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).