1-methyl-4-(3-methylphenyl)-1,4-diazepane

C13H20N2 — CID 118420862

IUPAC1-methyl-4-(3-methylphenyl)-1,4-diazepane
SMILESCc1cccc(N2CCCN(C)CC2)c1
InChIInChI=1S/C13H20N2/c1-12-5-3-6-13(11-12)15-8-4-7-14(2)9-10-15/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyXPAIWSUJINANNO-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.14
Rot. Bonds1

About 1-methyl-4-(3-methylphenyl)-1,4-diazepane

1-methyl-4-(3-methylphenyl)-1,4-diazepane (PubChem CID 118420862) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-methyl-4-(3-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-(3-methylphenyl)-1,4-diazepane
PubChem CID118420862
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1-methyl-4-(3-methylphenyl)-1,4-diazepane
SMILESCc1cccc(N2CCCN(C)CC2)c1
InChIInChI=1S/C13H20N2/c1-12-5-3-6-13(11-12)15-8-4-7-14(2)9-10-15/h3,5-6,11H,4,7-10H2,1-2H3
InChIKeyXPAIWSUJINANNO-UHFFFAOYSA-N
XLogP2.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-methyl-4-(3-methylphenyl)-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

Related Compounds

1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557
1-(3-methylphenyl)piperidine;propane
CID 143942273
1-(3-methylphenyl)-4-propylpiperazine
CID 44570658
4-[4-(3-methylphenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)pyrimidine
CID 112888119
1-methyl-4-(4-methylphenyl)-1,4-diazocane
CID 143370715
5-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945994
7-methyl-3-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 129223538
1-(3-methylphenyl)-4-pyrrolidin-1-ylsulfonylpiperazine
CID 110705779
N-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 112722053
1-(2-cyclohexylethyl)-4-(3-methylphenyl)piperazine
CID 173113720
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
1-(3-ethenylphenyl)-4-methylpiperazine
CID 123546085

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-methyl-4-(3-methylphenyl)-1,4-diazepane (CID 118420862) is 1-methyl-4-(3-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-(3-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-methyl-4-(3-methylphenyl)-1,4-diazepane is Cc1cccc(N2CCCN(C)CC2)c1.
What is the InChIKey of 1-methyl-4-(3-methylphenyl)-1,4-diazepane?
The InChIKey is XPAIWSUJINANNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-12-5-3-6-13(11-12)15-8-4-7-14(2)9-10-15/h3,5-6,11H,4,7-10H2,1-2H3.
What are the key properties of 1-methyl-4-(3-methylphenyl)-1,4-diazepane?
1-methyl-4-(3-methylphenyl)-1,4-diazepane has a molecular weight of 204.32 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 118420862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).