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

C12H18N2 — CID 21061688

IUPAC1-(4-methylphenyl)-1,4-diazepane
SMILESCc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C12H18N2/c1-11-3-5-12(6-4-11)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
InChIKeyZKZKRXXWGHTLQS-UHFFFAOYSA-N
MW190.29 g/mol
LogP1.79
Rot. Bonds1

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

1-(4-methylphenyl)-1,4-diazepane (PubChem CID 21061688) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(4-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylphenyl)-1,4-diazepane
PubChem CID21061688
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-(4-methylphenyl)-1,4-diazepane
SMILESCc1ccc(N2CCCNCC2)cc1
InChIInChI=1S/C12H18N2/c1-11-3-5-12(6-4-11)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
InChIKeyZKZKRXXWGHTLQS-UHFFFAOYSA-N
XLogP1.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-(4-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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-(4-methylphenyl)-1,4-diazepane (CID 21061688) is 1-(4-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-(4-methylphenyl)-1,4-diazepane is Cc1ccc(N2CCCNCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-1,4-diazepane?
The InChIKey is ZKZKRXXWGHTLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-11-3-5-12(6-4-11)14-9-2-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3.
What are the key properties of 1-(4-methylphenyl)-1,4-diazepane?
1-(4-methylphenyl)-1,4-diazepane has a molecular weight of 190.29 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 21061688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).