1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine

C17H23NS — CID 104989207

IUPAC1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine
SMILESCC1CCC(C(N)c2csc3ccccc23)CC1C
InChIInChI=1S/C17H23NS/c1-11-7-8-13(9-12(11)2)17(18)15-10-19-16-6-4-3-5-14(15)16/h3-6,10-13,17H,7-9,18H2,1-2H3
InChIKeyHRLOOPHHMOLZJE-UHFFFAOYSA-N
MW273.44 g/mol
LogP4.97
Rot. Bonds2

About 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine

1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine (PubChem CID 104989207) has the molecular formula C17H23NS and a molecular weight of 273.44 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine.

Molecular Properties

Compound Name1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine
PubChem CID104989207
Molecular FormulaC17H23NS
Molecular Weight273.44 g/mol
Exact Mass273.16
IUPAC Name1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine
SMILESCC1CCC(C(N)c2csc3ccccc23)CC1C
InChIInChI=1S/C17H23NS/c1-11-7-8-13(9-12(11)2)17(18)15-10-19-16-6-4-3-5-14(15)16/h3-6,10-13,17H,7-9,18H2,1-2H3
InChIKeyHRLOOPHHMOLZJE-UHFFFAOYSA-N
XLogP4.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(S)-1-benzothiophen-3-yl(cyclopropyl)methanamine;hydrochloride
CID 171224597
1-benzothiophen-3-yl-(2-methylcyclopropyl)methanamine
CID 43166668
(S)-1-benzothiophen-3-yl(cyclopentyl)methanamine
CID 93025479
(S)-1-benzothiophen-3-yl(cyclohexyl)methanamine;hydrochloride
CID 171224599
1-benzothiophen-3-yl(oxolan-3-yl)methanamine
CID 61273197
1-benzothiophen-3-yl-(2-ethylcyclohexyl)methanamine
CID 115862520
3-(1-benzothiophen-3-yl)-3-cyclopropylpropan-1-amine
CID 91516670
(1R)-1-(1-benzothiophen-3-yl)-N-methyl-1-[(1S,2S)-2-methylcyclopropyl]methanamine
CID 98219426
(3,4-dimethylcyclohexyl)-(2-methyl-3-pyridinyl)methanamine
CID 105154454
2-(1-benzothiophen-3-yl)-1-(2-methylcyclopropyl)ethanamine
CID 65420177
1-(1-benzothiophen-3-yl)-2-methylpropan-1-amine
CID 43150910
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine?
The IUPAC name of 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine (CID 104989207) is 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine.
What is the SMILES notation for 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine?
The canonical SMILES for 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine is CC1CCC(C(N)c2csc3ccccc23)CC1C.
What is the InChIKey of 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine?
The InChIKey is HRLOOPHHMOLZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-11-7-8-13(9-12(11)2)17(18)15-10-19-16-6-4-3-5-14(15)16/h3-6,10-13,17H,7-9,18H2,1-2H3.
What are the key properties of 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine?
1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine has a molecular weight of 273.44 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-(3,4-dimethylcyclohexyl)methanamine is sourced from PubChem (CID 104989207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).