4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine

C16H34N2O2S — CID 79842762

IUPAC4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine
SMILESCCNC1CCC(C(C)(C)C)CC1N(C)CCS(C)(=O)=O
InChIInChI=1S/C16H34N2O2S/c1-7-17-14-9-8-13(16(2,3)4)12-15(14)18(5)10-11-21(6,19)20/h13-15,17H,7-12H2,1-6H3
InChIKeyLBFLDXVNJBYFDY-UHFFFAOYSA-N
MW318.53 g/mol
LogP2.16
Rot. Bonds6

About 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine

4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine (PubChem CID 79842762) has the molecular formula C16H34N2O2S and a molecular weight of 318.53 g/mol. Its IUPAC name is 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine
PubChem CID79842762
Molecular FormulaC16H34N2O2S
Molecular Weight318.53 g/mol
Exact Mass318.23
IUPAC Name4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine
SMILESCCNC1CCC(C(C)(C)C)CC1N(C)CCS(C)(=O)=O
InChIInChI=1S/C16H34N2O2S/c1-7-17-14-9-8-13(16(2,3)4)12-15(14)18(5)10-11-21(6,19)20/h13-15,17H,7-12H2,1-6H3
InChIKeyLBFLDXVNJBYFDY-UHFFFAOYSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine 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 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine?
The IUPAC name of 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine (CID 79842762) is 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine?
The canonical SMILES for 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine is CCNC1CCC(C(C)(C)C)CC1N(C)CCS(C)(=O)=O.
What is the InChIKey of 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine?
The InChIKey is LBFLDXVNJBYFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2S/c1-7-17-14-9-8-13(16(2,3)4)12-15(14)18(5)10-11-21(6,19)20/h13-15,17H,7-12H2,1-6H3.
What are the key properties of 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine?
4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine has a molecular weight of 318.53 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-N-ethyl-2-N-methyl-2-N-(2-methylsulfonylethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 79842762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).