1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine

C17H24ClNS — CID 79227012

IUPAC1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(CCl)(NCC2CSc3ccccc32)CC1
InChIInChI=1S/C17H24ClNS/c1-13-6-8-17(12-18,9-7-13)19-10-14-11-20-16-5-3-2-4-15(14)16/h2-5,13-14,19H,6-12H2,1H3
InChIKeyWXWUNHWZVHXZIF-UHFFFAOYSA-N
MW309.91 g/mol
LogP4.65
Rot. Bonds4

About 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine

1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine (PubChem CID 79227012) has the molecular formula C17H24ClNS and a molecular weight of 309.91 g/mol. Its IUPAC name is 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine
PubChem CID79227012
Molecular FormulaC17H24ClNS
Molecular Weight309.91 g/mol
Exact Mass309.13
IUPAC Name1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(CCl)(NCC2CSc3ccccc32)CC1
InChIInChI=1S/C17H24ClNS/c1-13-6-8-17(12-18,9-7-13)19-10-14-11-20-16-5-3-2-4-15(14)16/h2-5,13-14,19H,6-12H2,1H3
InChIKeyWXWUNHWZVHXZIF-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.91
LogP ≤ 54.65
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-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-4-methylcyclohexyl]methanol
CID 79220776
1-(chloromethyl)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methylcyclohexan-1-amine
CID 104771386
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-1-methylcyclopentan-1-amine
CID 79220613
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79226557
1-(2,3-dihydro-1-benzothiophen-3-yl)-N-ethoxymethanamine
CID 79221788
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-2-amine
CID 79212606
1-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylcyclopentan-1-amine
CID 79226082
2-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)propan-1-amine
CID 79227011
2-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)aniline
CID 79225982
1-cyclopropyl-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)methanamine
CID 79213522
N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylcycloheptan-1-amine
CID 79220706
1-chloro-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methylbutan-2-amine
CID 79244267

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine?
The IUPAC name of 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine (CID 79227012) is 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine.
What is the SMILES notation for 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine?
The canonical SMILES for 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine is CC1CCC(CCl)(NCC2CSc3ccccc32)CC1.
What is the InChIKey of 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine?
The InChIKey is WXWUNHWZVHXZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNS/c1-13-6-8-17(12-18,9-7-13)19-10-14-11-20-16-5-3-2-4-15(14)16/h2-5,13-14,19H,6-12H2,1H3.
What are the key properties of 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine?
1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine has a molecular weight of 309.91 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-N-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-4-methylcyclohexan-1-amine is sourced from PubChem (CID 79227012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).