(3E)-3-methylhepta-3,5-dien-2-imine

C8H13N — CID 91108838

IUPAC(3E)-3-methylhepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(C)=C/C=CC
InChIInChI=1S/C8H13N/c1-4-5-6-7(2)8(3)9/h4-6,9H,1-3H3/b5-4?,7-6+,9-8+
InChIKeyHYRDJSSKNKNTQF-FLPREWMMSA-N
MW123.20 g/mol
LogP2.55
Rot. Bonds2

About (3E)-3-methylhepta-3,5-dien-2-imine

(3E)-3-methylhepta-3,5-dien-2-imine (PubChem CID 91108838) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (3E)-3-methylhepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E)-3-methylhepta-3,5-dien-2-imine
PubChem CID91108838
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(3E)-3-methylhepta-3,5-dien-2-imine
SMILES[H]/N=C(C)/C(C)=C/C=CC
InChIInChI=1S/C8H13N/c1-4-5-6-7(2)8(3)9/h4-6,9H,1-3H3/b5-4?,7-6+,9-8+
InChIKeyHYRDJSSKNKNTQF-FLPREWMMSA-N
XLogP2.55
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
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

6-Methylenecyclohexa-2,4-dienimine
CID 10909510
4-Methylenecyclohexa-2,5-dienimine
CID 20575909
1-Methyl-2-imino-3,5-cyclohexadiene
CID 14398589
2,6-Dimethylhepta-2,5-dien-4-imine
CID 23064947
Toluquinone diimine
CID 57641797
(4-Propan-2-ylidenecyclohexa-2,5-dien-1-ylidene)azanium
CID 86016874
Dibenzocycloheptenimin
CID 129628903
Benzidinediimine
CID 115267
3-Ethenyl-5-fluorohepta-3,5-dien-2-imine
CID 90894939
(3E)-3-fluoro-5-methylhexa-3,5-dien-2-imine
CID 91342165
(3Z)-5-fluoro-3-methylhexa-3,5-dien-2-imine
CID 91576140
(3Z,5Z)-1,1,1-trifluoro-3-methylhepta-3,5-dien-2-imine
CID 118102417

Frequently Asked Questions

What is the IUPAC name of (3E)-3-methylhepta-3,5-dien-2-imine?
The IUPAC name of (3E)-3-methylhepta-3,5-dien-2-imine (CID 91108838) is (3E)-3-methylhepta-3,5-dien-2-imine.
What is the SMILES notation for (3E)-3-methylhepta-3,5-dien-2-imine?
The canonical SMILES for (3E)-3-methylhepta-3,5-dien-2-imine is [H]/N=C(C)/C(C)=C/C=CC.
What is the InChIKey of (3E)-3-methylhepta-3,5-dien-2-imine?
The InChIKey is HYRDJSSKNKNTQF-FLPREWMMSA-N. The full InChI is InChI=1S/C8H13N/c1-4-5-6-7(2)8(3)9/h4-6,9H,1-3H3/b5-4?,7-6+,9-8+.
What are the key properties of (3E)-3-methylhepta-3,5-dien-2-imine?
(3E)-3-methylhepta-3,5-dien-2-imine has a molecular weight of 123.20 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-methylhepta-3,5-dien-2-imine is sourced from PubChem (CID 91108838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).