2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine

C11H22ClNS — CID 102637401

IUPAC2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine
SMILESCSCCCN(C)C1CCCCC1Cl
InChIInChI=1S/C11H22ClNS/c1-13(8-5-9-14-2)11-7-4-3-6-10(11)12/h10-11H,3-9H2,1-2H3
InChIKeyOLJDTTRQNXNGIZ-UHFFFAOYSA-N
MW235.82 g/mol
LogP3.22
Rot. Bonds5

About 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine

2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine (PubChem CID 102637401) has the molecular formula C11H22ClNS and a molecular weight of 235.82 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine
PubChem CID102637401
Molecular FormulaC11H22ClNS
Molecular Weight235.82 g/mol
Exact Mass235.12
IUPAC Name2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine
SMILESCSCCCN(C)C1CCCCC1Cl
InChIInChI=1S/C11H22ClNS/c1-13(8-5-9-14-2)11-7-4-3-6-10(11)12/h10-11H,3-9H2,1-2H3
InChIKeyOLJDTTRQNXNGIZ-UHFFFAOYSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.82
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine?
The IUPAC name of 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine (CID 102637401) is 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine.
What is the SMILES notation for 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine?
The canonical SMILES for 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine is CSCCCN(C)C1CCCCC1Cl.
What is the InChIKey of 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine?
The InChIKey is OLJDTTRQNXNGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNS/c1-13(8-5-9-14-2)11-7-4-3-6-10(11)12/h10-11H,3-9H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine?
2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine has a molecular weight of 235.82 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-(3-methylsulfanylpropyl)cyclohexan-1-amine is sourced from PubChem (CID 102637401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).