[2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine

C13H20ClNS — CID 81011753

IUPAC[2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(c2ccc(Cl)s2)C1
InChIInChI=1S/C13H20ClNS/c1-13(2)6-5-9(8-15)10(7-13)11-3-4-12(14)16-11/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyPESVOCBOJHPIGN-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.27
Rot. Bonds2

About [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine

[2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine (PubChem CID 81011753) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine
PubChem CID81011753
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name[2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine
SMILESCC1(C)CCC(CN)C(c2ccc(Cl)s2)C1
InChIInChI=1S/C13H20ClNS/c1-13(2)6-5-9(8-15)10(7-13)11-3-4-12(14)16-11/h3-4,9-10H,5-8,15H2,1-2H3
InChIKeyPESVOCBOJHPIGN-UHFFFAOYSA-N
XLogP4.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine (CID 81011753) is [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine is CC1(C)CCC(CN)C(c2ccc(Cl)s2)C1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine?
The InChIKey is PESVOCBOJHPIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-13(2)6-5-9(8-15)10(7-13)11-3-4-12(14)16-11/h3-4,9-10H,5-8,15H2,1-2H3.
What are the key properties of [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine?
[2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine has a molecular weight of 257.83 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-4,4-dimethylcyclohexyl]methanamine is sourced from PubChem (CID 81011753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).