3-methylpentane-1,2-diimine

C6H12N2 — CID 139890655

IUPAC3-methylpentane-1,2-diimine
SMILES[H]/N=C/C(=N/[H])C(C)CC
InChIInChI=1S/C6H12N2/c1-3-5(2)6(8)4-7/h4-5,7-8H,3H2,1-2H3/b7-4+,8-6-
InChIKeyZXFSQDGSSTULGA-MTCKZIEXSA-N
MW112.18 g/mol
LogP1.70
Rot. Bonds3

About 3-methylpentane-1,2-diimine

3-methylpentane-1,2-diimine (PubChem CID 139890655) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 3-methylpentane-1,2-diimine.

Molecular Properties

Compound Name3-methylpentane-1,2-diimine
PubChem CID139890655
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name3-methylpentane-1,2-diimine
SMILES[H]/N=C/C(=N/[H])C(C)CC
InChIInChI=1S/C6H12N2/c1-3-5(2)6(8)4-7/h4-5,7-8H,3H2,1-2H3/b7-4+,8-6-
InChIKeyZXFSQDGSSTULGA-MTCKZIEXSA-N
XLogP1.70
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-fluorobutane-1,2-diimine
CID 171535036
4-methyl-2,3-dimethylidenehexan-1-imine
CID 170635680
(Z)-2-methanimidoyl-3-methylpent-1-en-1-amine
CID 147081796
(Z)-5-imino-6-methylhept-3-en-3-amine
CID 155718688
3-imino-4-methylhexan-2-one
CID 174544860
2-N-propan-2-ylbutane-1,2-diimine
CID 123596480
3-imino-N,4-dimethylhexan-2-amine
CID 146640500
1-N,3-dimethylbutane-1,2-diimine
CID 123957798
6-methyl-5-methylideneoctan-2-imine
CID 123962275
2-methyl-1-phenylbutan-1-imine
CID 12072867
2-methyl-1-pyrrolidin-1-ylbutan-1-imine;dihydrochloride
CID 68787392
(2S)-6-imino-2-methyl-5-oxohexanoic acid
CID 177044408

Frequently Asked Questions

What is the IUPAC name of 3-methylpentane-1,2-diimine?
The IUPAC name of 3-methylpentane-1,2-diimine (CID 139890655) is 3-methylpentane-1,2-diimine.
What is the SMILES notation for 3-methylpentane-1,2-diimine?
The canonical SMILES for 3-methylpentane-1,2-diimine is [H]/N=C/C(=N/[H])C(C)CC.
What is the InChIKey of 3-methylpentane-1,2-diimine?
The InChIKey is ZXFSQDGSSTULGA-MTCKZIEXSA-N. The full InChI is InChI=1S/C6H12N2/c1-3-5(2)6(8)4-7/h4-5,7-8H,3H2,1-2H3/b7-4+,8-6-.
What are the key properties of 3-methylpentane-1,2-diimine?
3-methylpentane-1,2-diimine has a molecular weight of 112.18 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentane-1,2-diimine is sourced from PubChem (CID 139890655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).