1-hexan-3-yl-4-methyl-1,4-diazepane

C12H26N2 — CID 170392230

IUPAC1-hexan-3-yl-4-methyl-1,4-diazepane
SMILESCCCC(CC)N1CCCN(C)CC1
InChIInChI=1S/C12H26N2/c1-4-7-12(5-2)14-9-6-8-13(3)10-11-14/h12H,4-11H2,1-3H3
InChIKeyAHRILTQSLGOFBI-UHFFFAOYSA-N
MW198.35 g/mol
LogP2.20
Rot. Bonds4

About 1-hexan-3-yl-4-methyl-1,4-diazepane

1-hexan-3-yl-4-methyl-1,4-diazepane (PubChem CID 170392230) has the molecular formula C12H26N2 and a molecular weight of 198.35 g/mol. Its IUPAC name is 1-hexan-3-yl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-hexan-3-yl-4-methyl-1,4-diazepane
PubChem CID170392230
Molecular FormulaC12H26N2
Molecular Weight198.35 g/mol
Exact Mass198.21
IUPAC Name1-hexan-3-yl-4-methyl-1,4-diazepane
SMILESCCCC(CC)N1CCCN(C)CC1
InChIInChI=1S/C12H26N2/c1-4-7-12(5-2)14-9-6-8-13(3)10-11-14/h12H,4-11H2,1-3H3
InChIKeyAHRILTQSLGOFBI-UHFFFAOYSA-N
XLogP2.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-hexan-3-yl-4-methyl-1,4-diazepane 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 1-hexan-3-yl-4-methyl-1,4-diazepane?
The IUPAC name of 1-hexan-3-yl-4-methyl-1,4-diazepane (CID 170392230) is 1-hexan-3-yl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-hexan-3-yl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-hexan-3-yl-4-methyl-1,4-diazepane is CCCC(CC)N1CCCN(C)CC1.
What is the InChIKey of 1-hexan-3-yl-4-methyl-1,4-diazepane?
The InChIKey is AHRILTQSLGOFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2/c1-4-7-12(5-2)14-9-6-8-13(3)10-11-14/h12H,4-11H2,1-3H3.
What are the key properties of 1-hexan-3-yl-4-methyl-1,4-diazepane?
1-hexan-3-yl-4-methyl-1,4-diazepane has a molecular weight of 198.35 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yl-4-methyl-1,4-diazepane is sourced from PubChem (CID 170392230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).