3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine

C13H28N2O — CID 115726742

IUPAC3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine
SMILESCCC(COC)NC1CCCC(N(C)C)C1
InChIInChI=1S/C13H28N2O/c1-5-11(10-16-4)14-12-7-6-8-13(9-12)15(2)3/h11-14H,5-10H2,1-4H3
InChIKeyJKSPJOMOMDJICK-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.87
Rot. Bonds6

About 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine

3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine (PubChem CID 115726742) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine
PubChem CID115726742
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine
SMILESCCC(COC)NC1CCCC(N(C)C)C1
InChIInChI=1S/C13H28N2O/c1-5-11(10-16-4)14-12-7-6-8-13(9-12)15(2)3/h11-14H,5-10H2,1-4H3
InChIKeyJKSPJOMOMDJICK-UHFFFAOYSA-N
XLogP1.87
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-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 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine?
The IUPAC name of 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine (CID 115726742) is 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine.
What is the SMILES notation for 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine?
The canonical SMILES for 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine is CCC(COC)NC1CCCC(N(C)C)C1.
What is the InChIKey of 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine?
The InChIKey is JKSPJOMOMDJICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-5-11(10-16-4)14-12-7-6-8-13(9-12)15(2)3/h11-14H,5-10H2,1-4H3.
What are the key properties of 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine?
3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine has a molecular weight of 228.38 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-methoxybutan-2-yl)-1-N,1-N-dimethylcyclohexane-1,3-diamine is sourced from PubChem (CID 115726742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).