2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine

C6H12N2 — CID 544286

IUPAC2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESCC1=NCCCCN1
InChIInChI=1S/C6H12N2/c1-6-7-4-2-3-5-8-6/h2-5H2,1H3,(H,7,8)
InChIKeyYSMWZGUYANZCOM-UHFFFAOYSA-N
MW112.18 g/mol
LogP0.79
Rot. Bonds

About 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine

2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine (PubChem CID 544286) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
PubChem CID544286
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine
SMILESCC1=NCCCCN1
InChIInChI=1S/C6H12N2/c1-6-7-4-2-3-5-8-6/h2-5H2,1H3,(H,7,8)
InChIKeyYSMWZGUYANZCOM-UHFFFAOYSA-N
XLogP0.79
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine (CID 544286) is 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine is CC1=NCCCCN1.
What is the InChIKey of 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is YSMWZGUYANZCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-6-7-4-2-3-5-8-6/h2-5H2,1H3,(H,7,8).
What are the key properties of 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine?
2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 112.18 g/mol, XLogP of 0.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5,6,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 544286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).