3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine

C13H27NOS — CID 28720334

IUPAC3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine
SMILESCSCCCNCCCOC1CCCCC1
InChIInChI=1S/C13H27NOS/c1-16-12-6-10-14-9-5-11-15-13-7-3-2-4-8-13/h13-14H,2-12H2,1H3
InChIKeyNMGKXJRDQJWBGY-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.07
Rot. Bonds9

About 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine

3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine (PubChem CID 28720334) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine.

Molecular Properties

Compound Name3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine
PubChem CID28720334
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine
SMILESCSCCCNCCCOC1CCCCC1
InChIInChI=1S/C13H27NOS/c1-16-12-6-10-14-9-5-11-15-13-7-3-2-4-8-13/h13-14H,2-12H2,1H3
InChIKeyNMGKXJRDQJWBGY-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.07
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 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine?
The IUPAC name of 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine (CID 28720334) is 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine.
What is the SMILES notation for 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine?
The canonical SMILES for 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine is CSCCCNCCCOC1CCCCC1.
What is the InChIKey of 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine?
The InChIKey is NMGKXJRDQJWBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-16-12-6-10-14-9-5-11-15-13-7-3-2-4-8-13/h13-14H,2-12H2,1H3.
What are the key properties of 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine?
3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyloxy-N-(3-methylsulfanylpropyl)propan-1-amine is sourced from PubChem (CID 28720334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).