1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol

C18H18ClNOS — CID 166372316

IUPAC1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol
SMILESOC(CNCc1cccc2ccsc12)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNOS/c19-16-6-4-13(5-7-16)10-17(21)12-20-11-15-3-1-2-14-8-9-22-18(14)15/h1-9,17,20-21H,10-12H2
InChIKeyIIKJWZHBLBINFI-UHFFFAOYSA-N
MW331.87 g/mol
LogP4.25
Rot. Bonds6

About 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol

1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol (PubChem CID 166372316) has the molecular formula C18H18ClNOS and a molecular weight of 331.87 g/mol. Its IUPAC name is 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol.

Molecular Properties

Compound Name1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol
PubChem CID166372316
Molecular FormulaC18H18ClNOS
Molecular Weight331.87 g/mol
Exact Mass331.08
IUPAC Name1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol
SMILESOC(CNCc1cccc2ccsc12)Cc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNOS/c19-16-6-4-13(5-7-16)10-17(21)12-20-11-15-3-1-2-14-8-9-22-18(14)15/h1-9,17,20-21H,10-12H2
InChIKeyIIKJWZHBLBINFI-UHFFFAOYSA-N
XLogP4.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzofuran-7-ylmethylamino)-3-(3-chlorophenyl)propan-2-ol
CID 166372295
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
1-(4-chlorophenyl)-3-[(5-chloroquinolin-8-yl)methylamino]propan-2-ol
CID 167757522
1-(1-benzothiophen-7-yl)pentan-3-ol
CID 81147774
1-[(4-chlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17290383
4-(1-benzothiophen-7-yl)-N-methylbutan-2-amine
CID 81147000
2-(4-chlorophenyl)-1-(2,6-dichlorophenyl)ethanol
CID 63519306
1-(4-chlorophenoxy)-3-[(2-chlorophenyl)methylamino]propan-2-ol
CID 60635463
1-(4-chlorophenoxy)-3-[(2-fluorophenyl)methylamino]propan-2-ol
CID 60632821
N-[[2-(1-benzothiophen-7-yl)phenyl]methyl]propan-1-amine
CID 81153617
(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
3-[(2-chlorophenyl)methylamino]propane-1,2-diol
CID 57229220

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol?
The IUPAC name of 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol (CID 166372316) is 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol.
What is the SMILES notation for 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol?
The canonical SMILES for 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol is OC(CNCc1cccc2ccsc12)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol?
The InChIKey is IIKJWZHBLBINFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNOS/c19-16-6-4-13(5-7-16)10-17(21)12-20-11-15-3-1-2-14-8-9-22-18(14)15/h1-9,17,20-21H,10-12H2.
What are the key properties of 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol?
1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol has a molecular weight of 331.87 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-7-ylmethylamino)-3-(4-chlorophenyl)propan-2-ol is sourced from PubChem (CID 166372316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).