N-(3-methylpenta-1,3-dien-2-yl)ethanimine

C8H13N — CID 91483413

IUPACN-(3-methylpenta-1,3-dien-2-yl)ethanimine
SMILESC=C(/N=C/C)C(C)=CC
InChIInChI=1S/C8H13N/c1-5-7(3)8(4)9-6-2/h5-6H,4H2,1-3H3/b7-5?,9-6+
InChIKeyBPYHKCLWVNJWJN-MHNMJEMNSA-N
MW123.20 g/mol
LogP2.56
Rot. Bonds2

About N-(3-methylpenta-1,3-dien-2-yl)ethanimine

N-(3-methylpenta-1,3-dien-2-yl)ethanimine (PubChem CID 91483413) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is N-(3-methylpenta-1,3-dien-2-yl)ethanimine.

Molecular Properties

Compound NameN-(3-methylpenta-1,3-dien-2-yl)ethanimine
PubChem CID91483413
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC NameN-(3-methylpenta-1,3-dien-2-yl)ethanimine
SMILESC=C(/N=C/C)C(C)=CC
InChIInChI=1S/C8H13N/c1-5-7(3)8(4)9-6-2/h5-6H,4H2,1-3H3/b7-5?,9-6+
InChIKeyBPYHKCLWVNJWJN-MHNMJEMNSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E,5E)-5-fluoro-3-methylhepta-1,3,5-trien-4-yl]ethanimine
CID 142004197
N-[(2E,4Z)-3-fluoro-4-methylhexa-2,4-dien-2-yl]ethanimine
CID 163860907
N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine
CID 163986819
N-[(3E,5Z)-3-fluoro-7-methylidenenona-1,3,5,8-tetraen-2-yl]ethanimine
CID 169960632
N-[1-(2-fluorocyclohepta-1,3,4,6-tetraen-1-yl)ethenyl]ethanimine
CID 142913217
N-[(3Z)-2-(fluoromethyl)hepta-1,3,6-trien-4-yl]ethanimine
CID 144356598
(2E)-3-methylidene-2-prop-2-enylidenepyridine
CID 60116677
N-(6-methylcyclohexa-1,5-dien-1-yl)ethanimine
CID 68266833
3-Methylidene-2-prop-2-enylidenepyridine
CID 72652539
N-[(1Z,3Z)-3-methylpenta-1,3-dienyl]ethanimine
CID 88228740
7-[(1Z)-buta-1,3-dienyl]-6-methyl-3H-azepine
CID 88243648
(2E)-N-methyl-2-(3-methylidene-2-pyridinylidene)ethanimine
CID 88271063

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpenta-1,3-dien-2-yl)ethanimine?
The IUPAC name of N-(3-methylpenta-1,3-dien-2-yl)ethanimine (CID 91483413) is N-(3-methylpenta-1,3-dien-2-yl)ethanimine.
What is the SMILES notation for N-(3-methylpenta-1,3-dien-2-yl)ethanimine?
The canonical SMILES for N-(3-methylpenta-1,3-dien-2-yl)ethanimine is C=C(/N=C/C)C(C)=CC.
What is the InChIKey of N-(3-methylpenta-1,3-dien-2-yl)ethanimine?
The InChIKey is BPYHKCLWVNJWJN-MHNMJEMNSA-N. The full InChI is InChI=1S/C8H13N/c1-5-7(3)8(4)9-6-2/h5-6H,4H2,1-3H3/b7-5?,9-6+.
What are the key properties of N-(3-methylpenta-1,3-dien-2-yl)ethanimine?
N-(3-methylpenta-1,3-dien-2-yl)ethanimine has a molecular weight of 123.20 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpenta-1,3-dien-2-yl)ethanimine is sourced from PubChem (CID 91483413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).