1-methyl-5-(4-methylphenyl)-1,4-diazepane

C13H20N2 — CID 82282903

IUPAC1-methyl-5-(4-methylphenyl)-1,4-diazepane
SMILESCc1ccc(C2CCN(C)CCN2)cc1
InChIInChI=1S/C13H20N2/c1-11-3-5-12(6-4-11)13-7-9-15(2)10-8-14-13/h3-6,13-14H,7-10H2,1-2H3
InChIKeyMVYIZCQJDWDJAI-UHFFFAOYSA-N
MW204.32 g/mol
LogP1.96
Rot. Bonds1

About 1-methyl-5-(4-methylphenyl)-1,4-diazepane

1-methyl-5-(4-methylphenyl)-1,4-diazepane (PubChem CID 82282903) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-methyl-5-(4-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-5-(4-methylphenyl)-1,4-diazepane
PubChem CID82282903
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1-methyl-5-(4-methylphenyl)-1,4-diazepane
SMILESCc1ccc(C2CCN(C)CCN2)cc1
InChIInChI=1S/C13H20N2/c1-11-3-5-12(6-4-11)13-7-9-15(2)10-8-14-13/h3-6,13-14H,7-10H2,1-2H3
InChIKeyMVYIZCQJDWDJAI-UHFFFAOYSA-N
XLogP1.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(4-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-methyl-5-(4-methylphenyl)-1,4-diazepane (CID 82282903) is 1-methyl-5-(4-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-methyl-5-(4-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-methyl-5-(4-methylphenyl)-1,4-diazepane is Cc1ccc(C2CCN(C)CCN2)cc1.
What is the InChIKey of 1-methyl-5-(4-methylphenyl)-1,4-diazepane?
The InChIKey is MVYIZCQJDWDJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-11-3-5-12(6-4-11)13-7-9-15(2)10-8-14-13/h3-6,13-14H,7-10H2,1-2H3.
What are the key properties of 1-methyl-5-(4-methylphenyl)-1,4-diazepane?
1-methyl-5-(4-methylphenyl)-1,4-diazepane has a molecular weight of 204.32 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 82282903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).