N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine

C12H28N2S — CID 21150250

IUPACN-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine
SMILESCCCCNCCSCCNCCCC
InChIInChI=1S/C12H28N2S/c1-3-5-7-13-9-11-15-12-10-14-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyKTVGQZOWZPMDJT-UHFFFAOYSA-N
MW232.44 g/mol
LogP2.50
Rot. Bonds12

About N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine

N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine (PubChem CID 21150250) has the molecular formula C12H28N2S and a molecular weight of 232.44 g/mol. Its IUPAC name is N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine
PubChem CID21150250
Molecular FormulaC12H28N2S
Molecular Weight232.44 g/mol
Exact Mass232.20
IUPAC NameN-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine
SMILESCCCCNCCSCCNCCCC
InChIInChI=1S/C12H28N2S/c1-3-5-7-13-9-11-15-12-10-14-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyKTVGQZOWZPMDJT-UHFFFAOYSA-N
XLogP2.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-[2-(butylamino)ethylsulfanyl]ethyl]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-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine?
The IUPAC name of N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine (CID 21150250) is N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine.
What is the SMILES notation for N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine?
The canonical SMILES for N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine is CCCCNCCSCCNCCCC.
What is the InChIKey of N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine?
The InChIKey is KTVGQZOWZPMDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N2S/c1-3-5-7-13-9-11-15-12-10-14-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine?
N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine has a molecular weight of 232.44 g/mol, XLogP of 2.50, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(butylamino)ethylsulfanyl]ethyl]butan-1-amine is sourced from PubChem (CID 21150250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).