N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine

C17H22ClNS — CID 60663054

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
SMILESClc1c(CNC2CCCCCCC2)sc2ccccc12
InChIInChI=1S/C17H22ClNS/c18-17-14-10-6-7-11-15(14)20-16(17)12-19-13-8-4-2-1-3-5-9-13/h6-7,10-11,13,19H,1-5,8-9,12H2
InChIKeyXJPCUOOZOALHNU-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.76
Rot. Bonds3

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine (PubChem CID 60663054) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
PubChem CID60663054
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine
SMILESClc1c(CNC2CCCCCCC2)sc2ccccc12
InChIInChI=1S/C17H22ClNS/c18-17-14-10-6-7-11-15(14)20-16(17)12-19-13-8-4-2-1-3-5-9-13/h6-7,10-11,13,19H,1-5,8-9,12H2
InChIKeyXJPCUOOZOALHNU-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454421
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine
CID 115563790
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
N-[[1-[(cyclohexylamino)methyl]naphthalen-2-yl]methyl]cyclohexanamine
CID 154130289
1-[[(3-chloro-1-benzothiophen-2-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115461
N-(naphthalen-1-ylmethyl)cycloheptanamine;hydrochloride
CID 17294536
(3S,7S,8aS)-3-benzyl-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461905
2-[(3-chloro-1-benzothiophen-2-yl)methylamino]propane-1,3-diol
CID 65315393
1-(3-chloro-1-benzothiophen-2-yl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700769
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(3-chloro-1-benzothiophen-2-yl)methyl]methanamine
CID 63450258
3-[(3-chloro-1-benzothiophen-2-yl)methylamino]propan-1-ol
CID 60662747

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine (CID 60663054) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine is Clc1c(CNC2CCCCCCC2)sc2ccccc12.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine?
The InChIKey is XJPCUOOZOALHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c18-17-14-10-6-7-11-15(14)20-16(17)12-19-13-8-4-2-1-3-5-9-13/h6-7,10-11,13,19H,1-5,8-9,12H2.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine has a molecular weight of 307.89 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]cyclooctanamine is sourced from PubChem (CID 60663054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).