N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine

C17H28ClNS — CID 107361308

IUPACN-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCC(C)(C)CC1c1sccc1Cl
InChIInChI=1S/C17H28ClNS/c1-12(2)10-19-11-13-5-7-17(3,4)9-14(13)16-15(18)6-8-20-16/h6,8,12-14,19H,5,7,9-11H2,1-4H3
InChIKeyOKALOMYUNMXSBC-UHFFFAOYSA-N
MW313.94 g/mol
LogP5.56
Rot. Bonds5

About N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine

N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine (PubChem CID 107361308) has the molecular formula C17H28ClNS and a molecular weight of 313.94 g/mol. Its IUPAC name is N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine
PubChem CID107361308
Molecular FormulaC17H28ClNS
Molecular Weight313.94 g/mol
Exact Mass313.16
IUPAC NameN-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCC(C)(C)CC1c1sccc1Cl
InChIInChI=1S/C17H28ClNS/c1-12(2)10-19-11-13-5-7-17(3,4)9-14(13)16-15(18)6-8-20-16/h6,8,12-14,19H,5,7,9-11H2,1-4H3
InChIKeyOKALOMYUNMXSBC-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.94
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine
CID 81037090
1-[4,4-dimethyl-2-(3-methylthiophen-2-yl)cyclohexyl]-N-methylmethanamine
CID 81030626
N-[[2-(3-chlorothiophen-2-yl)cyclopentyl]methyl]ethanamine
CID 107361249
2-methyl-N-[(2,4,4-trimethylcyclohexyl)methyl]propan-1-amine
CID 81031261
N-[[4,4-dimethyl-2-(pyridin-4-ylmethyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81022215
N-[[4,4-dimethyl-2-(3-methylbutyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81030587
N-[(4,4-dimethyl-2-thiophen-2-ylcyclohexyl)methyl]-2-methylpropan-2-amine
CID 81030814
N-[[2-(3-chloro-4-methylphenyl)-4,4-dimethylcyclohexyl]methyl]propan-1-amine
CID 107561181
N-[[2-(4-chlorophenyl)cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81023967
3-(3-chlorothiophen-2-yl)-2-methyl-N-(2-methylpropyl)butan-1-amine
CID 107361240
N-[[4,4-dimethyl-2-(5-methylthiophen-3-yl)cyclohexyl]methyl]propan-1-amine
CID 81030279
2-methyl-N-[[2-(4-propan-2-ylphenyl)cyclobutyl]methyl]propan-1-amine
CID 81022290

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine (CID 107361308) is N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1CCC(C)(C)CC1c1sccc1Cl.
What is the InChIKey of N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine?
The InChIKey is OKALOMYUNMXSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNS/c1-12(2)10-19-11-13-5-7-17(3,4)9-14(13)16-15(18)6-8-20-16/h6,8,12-14,19H,5,7,9-11H2,1-4H3.
What are the key properties of N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine?
N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine has a molecular weight of 313.94 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107361308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).