1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine

C13H18N2 — CID 143028472

IUPAC1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine
SMILESCc1ccc(C2=NCCCCN2C)cc1
InChIInChI=1S/C13H18N2/c1-11-5-7-12(8-6-11)13-14-9-3-4-10-15(13)2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyWLOQCDOEBJEITP-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.47
Rot. Bonds1

About 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine

1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine (PubChem CID 143028472) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine.

Molecular Properties

Compound Name1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine
PubChem CID143028472
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine
SMILESCc1ccc(C2=NCCCCN2C)cc1
InChIInChI=1S/C13H18N2/c1-11-5-7-12(8-6-11)13-14-9-3-4-10-15(13)2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyWLOQCDOEBJEITP-UHFFFAOYSA-N
XLogP2.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine?
The IUPAC name of 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine (CID 143028472) is 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine.
What is the SMILES notation for 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine?
The canonical SMILES for 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine is Cc1ccc(C2=NCCCCN2C)cc1.
What is the InChIKey of 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine?
The InChIKey is WLOQCDOEBJEITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-11-5-7-12(8-6-11)13-14-9-3-4-10-15(13)2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine?
1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine has a molecular weight of 202.30 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1,3-diazepine is sourced from PubChem (CID 143028472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).