3-methyl-1-phenyldiazinane

C11H16N2 — CID 12571000

IUPAC3-methyl-1-phenyldiazinane
SMILESCC1CCCN(c2ccccc2)N1
InChIInChI=1S/C11H16N2/c1-10-6-5-9-13(12-10)11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3
InChIKeyLKXOGCXRDABXIA-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.18
Rot. Bonds1

About 3-methyl-1-phenyldiazinane

3-methyl-1-phenyldiazinane (PubChem CID 12571000) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-methyl-1-phenyldiazinane.

Molecular Properties

Compound Name3-methyl-1-phenyldiazinane
PubChem CID12571000
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-methyl-1-phenyldiazinane
SMILESCC1CCCN(c2ccccc2)N1
InChIInChI=1S/C11H16N2/c1-10-6-5-9-13(12-10)11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3
InChIKeyLKXOGCXRDABXIA-UHFFFAOYSA-N
XLogP2.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyldiazinane?
The IUPAC name of 3-methyl-1-phenyldiazinane (CID 12571000) is 3-methyl-1-phenyldiazinane.
What is the SMILES notation for 3-methyl-1-phenyldiazinane?
The canonical SMILES for 3-methyl-1-phenyldiazinane is CC1CCCN(c2ccccc2)N1.
What is the InChIKey of 3-methyl-1-phenyldiazinane?
The InChIKey is LKXOGCXRDABXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-10-6-5-9-13(12-10)11-7-3-2-4-8-11/h2-4,7-8,10,12H,5-6,9H2,1H3.
What are the key properties of 3-methyl-1-phenyldiazinane?
3-methyl-1-phenyldiazinane has a molecular weight of 176.26 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyldiazinane is sourced from PubChem (CID 12571000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).