N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine

C17H22ClNS — CID 65030020

IUPACN-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine
SMILESCC1CCCC(CCl)(NCc2csc3ccccc23)C1
InChIInChI=1S/C17H22ClNS/c1-13-5-4-8-17(9-13,12-18)19-10-14-11-20-16-7-3-2-6-15(14)16/h2-3,6-7,11,13,19H,4-5,8-10,12H2,1H3
InChIKeyIMODZWFUODNNHS-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.18
Rot. Bonds4

About N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine

N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine (PubChem CID 65030020) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine
PubChem CID65030020
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine
SMILESCC1CCCC(CCl)(NCc2csc3ccccc23)C1
InChIInChI=1S/C17H22ClNS/c1-13-5-4-8-17(9-13,12-18)19-10-14-11-20-16-7-3-2-6-15(14)16/h2-3,6-7,11,13,19H,4-5,8-10,12H2,1H3
InChIKeyIMODZWFUODNNHS-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[1-(1-benzothiophen-3-ylmethyl)-3-methylcyclopentyl]methanamine
CID 65401475
1-(chloromethyl)-N-[(4-ethylphenyl)methyl]-3-methylcyclohexan-1-amine
CID 65029964
N-[(4-bromophenyl)methyl]-1-(chloromethyl)-3-methylcyclohexan-1-amine
CID 65030016
1-(chloromethyl)-3-methyl-N-(2-phenylethyl)cyclohexan-1-amine
CID 65030361
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785
N-(1-benzothiophen-3-ylmethyl)-1-(trifluoromethyl)cyclopropan-1-amine
CID 114158577
N-(1-benzothiophen-3-ylmethyl)-3-methyloxolan-3-amine
CID 115768581
N-[1-(chloromethyl)-3-methylcyclohexyl]-2-(2-hydroxyphenyl)acetamide
CID 114303922
2-(1-benzothiophen-3-yl)-1-(3-methylcyclohexyl)ethanamine
CID 55231284
1-(1-benzothiophen-3-ylmethyl)-2,3-dimethylcyclohexan-1-ol
CID 65154330
[3-methyl-1-[(1-methylindol-3-yl)methylamino]cyclohexyl]methanol
CID 107235623
N-(1-benzothiophen-3-ylmethyl)-3-chloro-2,2-dimethylcyclobutan-1-amine
CID 114631979

Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine (CID 65030020) is N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine is CC1CCCC(CCl)(NCc2csc3ccccc23)C1.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine?
The InChIKey is IMODZWFUODNNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-13-5-4-8-17(9-13,12-18)19-10-14-11-20-16-7-3-2-6-15(14)16/h2-3,6-7,11,13,19H,4-5,8-10,12H2,1H3.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine?
N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine has a molecular weight of 307.89 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-1-(chloromethyl)-3-methylcyclohexan-1-amine is sourced from PubChem (CID 65030020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).