4,5-dimethylhexan-3-imine

C8H17N — CID 123589551

IUPAC4,5-dimethylhexan-3-imine
SMILES[H]/N=C(\CC)C(C)C(C)C
InChIInChI=1S/C8H17N/c1-5-8(9)7(4)6(2)3/h6-7,9H,5H2,1-4H3/b9-8+
InChIKeyJDGRDCIVFMTATI-CMDGGOBGSA-N
MW127.23 g/mol
LogP2.71
Rot. Bonds3

About 4,5-dimethylhexan-3-imine

4,5-dimethylhexan-3-imine (PubChem CID 123589551) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is 4,5-dimethylhexan-3-imine.

Molecular Properties

Compound Name4,5-dimethylhexan-3-imine
PubChem CID123589551
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Name4,5-dimethylhexan-3-imine
SMILES[H]/N=C(\CC)C(C)C(C)C
InChIInChI=1S/C8H17N/c1-5-8(9)7(4)6(2)3/h6-7,9H,5H2,1-4H3/b9-8+
InChIKeyJDGRDCIVFMTATI-CMDGGOBGSA-N
XLogP2.71
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3,6-trimethyloctan-4-imine
CID 123559173
4-methylheptan-3-imine
CID 149092868
2-ethoxypentan-3-imine
CID 123646802
3-imino-2-(2-methylpropyl)pentan-1-amine
CID 123408021
5,6-dimethylhept-2-en-4-imine
CID 123523897
3-imino-2-methanimidoylpentanoic acid
CID 123918891
(Z)-5-imino-6-methylhept-3-en-3-amine
CID 155718688
2,6-dimethylnonan-3-imine
CID 146181294
2-N-ethyl-5-methylhexane-2,4-diimine
CID 123963604
2-butyl-3-iminohexan-1-ol
CID 175271378
(4R,5R)-3-imino-4,5-dimethylnon-6-enoic acid
CID 90788428
heptane-3,5-diimine
CID 142023911

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylhexan-3-imine?
The IUPAC name of 4,5-dimethylhexan-3-imine (CID 123589551) is 4,5-dimethylhexan-3-imine.
What is the SMILES notation for 4,5-dimethylhexan-3-imine?
The canonical SMILES for 4,5-dimethylhexan-3-imine is [H]/N=C(\CC)C(C)C(C)C.
What is the InChIKey of 4,5-dimethylhexan-3-imine?
The InChIKey is JDGRDCIVFMTATI-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H17N/c1-5-8(9)7(4)6(2)3/h6-7,9H,5H2,1-4H3/b9-8+.
What are the key properties of 4,5-dimethylhexan-3-imine?
4,5-dimethylhexan-3-imine has a molecular weight of 127.23 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylhexan-3-imine is sourced from PubChem (CID 123589551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).