1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol

C17H22ClNOS — CID 65115461

IUPAC1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNCc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C17H22ClNOS/c1-12-6-8-17(20,9-7-12)11-19-10-15-16(18)13-4-2-3-5-14(13)21-15/h2-5,12,19-20H,6-11H2,1H3
InChIKeyHVOXMSSOSGOLJB-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.59
Rot. Bonds4

About 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol

1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 65115461) has the molecular formula C17H22ClNOS and a molecular weight of 323.89 g/mol. Its IUPAC name is 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
PubChem CID65115461
Molecular FormulaC17H22ClNOS
Molecular Weight323.89 g/mol
Exact Mass323.11
IUPAC Name1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNCc2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C17H22ClNOS/c1-12-6-8-17(20,9-7-12)11-19-10-15-16(18)13-4-2-3-5-14(13)21-15/h2-5,12,19-20H,6-11H2,1H3
InChIKeyHVOXMSSOSGOLJB-UHFFFAOYSA-N
XLogP4.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411948
4-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]phenol
CID 115603303
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747
N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
CID 60663054
1-[[(2-fluorophenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115406
4-methyl-1-[[(1-methylindol-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 107235815
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454421
1-(3-chloro-1-benzothiophen-2-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700769
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-ethoxyethanamine
CID 54893710
1-[[(2,3-dimethoxyphenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115525
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine
CID 63450258

Frequently Asked Questions

What is the IUPAC name of 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol (CID 65115461) is 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNCc2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is HVOXMSSOSGOLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNOS/c1-12-6-8-17(20,9-7-12)11-19-10-15-16(18)13-4-2-3-5-14(13)21-15/h2-5,12,19-20H,6-11H2,1H3.
What are the key properties of 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol?
1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 323.89 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 65115461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).