N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C15H15Cl2NS — CID 62841812

IUPACN-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1cccc(Cl)c1CNC1CCCc2sccc21
InChIInChI=1S/C15H15Cl2NS/c16-12-3-1-4-13(17)11(12)9-18-14-5-2-6-15-10(14)7-8-19-15/h1,3-4,7-8,14,18H,2,5-6,9H2
InChIKeyJKUJLQMZVSFQFO-UHFFFAOYSA-N
MW312.27 g/mol
LogP5.22
Rot. Bonds3

About N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62841812) has the molecular formula C15H15Cl2NS and a molecular weight of 312.27 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62841812
Molecular FormulaC15H15Cl2NS
Molecular Weight312.27 g/mol
Exact Mass311.03
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESClc1cccc(Cl)c1CNC1CCCc2sccc21
InChIInChI=1S/C15H15Cl2NS/c16-12-3-1-4-13(17)11(12)9-18-14-5-2-6-15-10(14)7-8-19-15/h1,3-4,7-8,14,18H,2,5-6,9H2
InChIKeyJKUJLQMZVSFQFO-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.27
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine with MolForge

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840949
N-[(3,5-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840612
[3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenyl]methanol
CID 103781819
N-[(3-chloro-4-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 106816796
N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841961
2-fluoro-3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzonitrile
CID 107114570
N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65021531
N-[(3-nitrophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842328
N-[[4-(difluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 115523970
N-[(1-methylindol-3-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107235644
N'-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)propane-1,3-diamine
CID 62842141
4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butan-1-ol
CID 62839946

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62841812) is N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Clc1cccc(Cl)c1CNC1CCCc2sccc21.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is JKUJLQMZVSFQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NS/c16-12-3-1-4-13(17)11(12)9-18-14-5-2-6-15-10(14)7-8-19-15/h1,3-4,7-8,14,18H,2,5-6,9H2.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 312.27 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62841812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).