N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine

C13H27NOS — CID 62989283

IUPACN-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine
SMILESCC(C)CNCCCCSC1CCOCC1
InChIInChI=1S/C13H27NOS/c1-12(2)11-14-7-3-4-10-16-13-5-8-15-9-6-13/h12-14H,3-11H2,1-2H3
InChIKeyUGCXIDHXPQZPLJ-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.92
Rot. Bonds8

About N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine

N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine (PubChem CID 62989283) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine
PubChem CID62989283
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine
SMILESCC(C)CNCCCCSC1CCOCC1
InChIInChI=1S/C13H27NOS/c1-12(2)11-14-7-3-4-10-16-13-5-8-15-9-6-13/h12-14H,3-11H2,1-2H3
InChIKeyUGCXIDHXPQZPLJ-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'}

Analyze N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine?
The IUPAC name of N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine (CID 62989283) is N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine is CC(C)CNCCCCSC1CCOCC1.
What is the InChIKey of N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine?
The InChIKey is UGCXIDHXPQZPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-12(2)11-14-7-3-4-10-16-13-5-8-15-9-6-13/h12-14H,3-11H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine?
N-(2-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-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-methylpropyl)-4-(oxan-4-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 62989283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).