N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine

C8H13N — CID 123708105

IUPACN-(3-methylbuta-1,3-dien-2-yl)propan-1-imine
SMILESC=C(C)C(=C)/N=C/CC
InChIInChI=1S/C8H13N/c1-5-6-9-8(4)7(2)3/h6H,2,4-5H2,1,3H3/b9-6+
InChIKeyHIVWHOZWKKRIDV-RMKNXTFCSA-N
MW123.20 g/mol
LogP2.56
Rot. Bonds3

About N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine

N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine (PubChem CID 123708105) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine.

Molecular Properties

Compound NameN-(3-methylbuta-1,3-dien-2-yl)propan-1-imine
PubChem CID123708105
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC NameN-(3-methylbuta-1,3-dien-2-yl)propan-1-imine
SMILESC=C(C)C(=C)/N=C/CC
InChIInChI=1S/C8H13N/c1-5-6-9-8(4)7(2)3/h6H,2,4-5H2,1,3H3/b9-6+
InChIKeyHIVWHOZWKKRIDV-RMKNXTFCSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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

4,5-dimethyl-6-methylidene-3H-pyridine
CID 89005508
(Z)-N-but-1-en-2-yl-2-methylbut-2-en-1-imine
CID 89953286
N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine
CID 90070795
N-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]propan-1-imine
CID 90734347
N-[(3Z)-3-[(methylideneamino)methyl]penta-1,3-dien-2-yl]ethanimine
CID 90886674
2-methylidene-N-prop-1-en-2-ylbutan-1-imine
CID 91031927
N-(3-methylbut-1-en-2-yl)-2-methylidenebutan-1-imine
CID 91047286
N-buta-1,3-dien-2-yl-2-methylpropan-1-imine
CID 91254329
N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine
CID 91451392
N-(3-methylpenta-1,3-dien-2-yl)ethanimine
CID 91483413
3-methyl-2-methylidene-N-prop-1-en-2-ylbutan-1-imine
CID 91513493
N-(2,4-dimethylpenta-1,3-dien-3-yl)propan-1-imine
CID 91516831

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine?
The IUPAC name of N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine (CID 123708105) is N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine.
What is the SMILES notation for N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine?
The canonical SMILES for N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine is C=C(C)C(=C)/N=C/CC.
What is the InChIKey of N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine?
The InChIKey is HIVWHOZWKKRIDV-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H13N/c1-5-6-9-8(4)7(2)3/h6H,2,4-5H2,1,3H3/b9-6+.
What are the key properties of N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine?
N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine has a molecular weight of 123.20 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbuta-1,3-dien-2-yl)propan-1-imine is sourced from PubChem (CID 123708105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).