N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine

C13H27NOS — CID 63857259

IUPACN-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
SMILESCOCCCSCCNC1CCCC(C)C1
InChIInChI=1S/C13H27NOS/c1-12-5-3-6-13(11-12)14-7-10-16-9-4-8-15-2/h12-14H,3-11H2,1-2H3
InChIKeyMCQQLUNFEOHQIO-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.92
Rot. Bonds8

About N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine

N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine (PubChem CID 63857259) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
PubChem CID63857259
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
SMILESCOCCCSCCNC1CCCC(C)C1
InChIInChI=1S/C13H27NOS/c1-12-5-3-6-13(11-12)14-7-10-16-9-4-8-15-2/h12-14H,3-11H2,1-2H3
InChIKeyMCQQLUNFEOHQIO-UHFFFAOYSA-N
XLogP2.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
The IUPAC name of N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine (CID 63857259) is N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine.
What is the SMILES notation for N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
The canonical SMILES for N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine is COCCCSCCNC1CCCC(C)C1.
What is the InChIKey of N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
The InChIKey is MCQQLUNFEOHQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-12-5-3-6-13(11-12)14-7-10-16-9-4-8-15-2/h12-14H,3-11H2,1-2H3.
What are the key properties of N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine?
N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxypropylsulfanyl)ethyl]-3-methylcyclohexan-1-amine is sourced from PubChem (CID 63857259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).