N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine

C14H31NO2S — CID 134184101

IUPACN-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine
SMILESCC(C)(C)CCNCCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C14H31NO2S/c1-13(2,3)7-10-15-11-8-14(4,5)9-12-18(6,16)17/h15H,7-12H2,1-6H3
InChIKeyBQRSYYJNUJLKOW-UHFFFAOYSA-N
MW277.47 g/mol
LogP2.86
Rot. Bonds8

About N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine

N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine (PubChem CID 134184101) has the molecular formula C14H31NO2S and a molecular weight of 277.47 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine
PubChem CID134184101
Molecular FormulaC14H31NO2S
Molecular Weight277.47 g/mol
Exact Mass277.21
IUPAC NameN-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine
SMILESCC(C)(C)CCNCCC(C)(C)CCS(C)(=O)=O
InChIInChI=1S/C14H31NO2S/c1-13(2,3)7-10-15-11-8-14(4,5)9-12-18(6,16)17/h15H,7-12H2,1-6H3
InChIKeyBQRSYYJNUJLKOW-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-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-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine?
The IUPAC name of N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine (CID 134184101) is N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine.
What is the SMILES notation for N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine?
The canonical SMILES for N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine is CC(C)(C)CCNCCC(C)(C)CCS(C)(=O)=O.
What is the InChIKey of N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine?
The InChIKey is BQRSYYJNUJLKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2S/c1-13(2,3)7-10-15-11-8-14(4,5)9-12-18(6,16)17/h15H,7-12H2,1-6H3.
What are the key properties of N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine?
N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine has a molecular weight of 277.47 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-3,3-dimethyl-5-methylsulfonylpentan-1-amine is sourced from PubChem (CID 134184101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).