3-butyl-4-methylhepta-3,5,6-trien-2-imine

C12H19N — CID 123412060

IUPAC3-butyl-4-methylhepta-3,5,6-trien-2-imine
SMILES[H]/N=C(\C)C(CCCC)=C(C)C=C=C
InChIInChI=1S/C12H19N/c1-5-7-9-12(11(4)13)10(3)8-6-2/h8,13H,2,5,7,9H2,1,3-4H3/b12-10?,13-11+
InChIKeyZKMUIWBEMQDDKH-SQBYBMFESA-N
MW177.29 g/mol
LogP3.87
Rot. Bonds5

About 3-butyl-4-methylhepta-3,5,6-trien-2-imine

3-butyl-4-methylhepta-3,5,6-trien-2-imine (PubChem CID 123412060) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-butyl-4-methylhepta-3,5,6-trien-2-imine.

Molecular Properties

Compound Name3-butyl-4-methylhepta-3,5,6-trien-2-imine
PubChem CID123412060
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-butyl-4-methylhepta-3,5,6-trien-2-imine
SMILES[H]/N=C(\C)C(CCCC)=C(C)C=C=C
InChIInChI=1S/C12H19N/c1-5-7-9-12(11(4)13)10(3)8-6-2/h8,13H,2,5,7,9H2,1,3-4H3/b12-10?,13-11+
InChIKeyZKMUIWBEMQDDKH-SQBYBMFESA-N
XLogP3.87
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.87
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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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-methylhepta-3,5,6-trien-2-imine?
The IUPAC name of 3-butyl-4-methylhepta-3,5,6-trien-2-imine (CID 123412060) is 3-butyl-4-methylhepta-3,5,6-trien-2-imine.
What is the SMILES notation for 3-butyl-4-methylhepta-3,5,6-trien-2-imine?
The canonical SMILES for 3-butyl-4-methylhepta-3,5,6-trien-2-imine is [H]/N=C(\C)C(CCCC)=C(C)C=C=C.
What is the InChIKey of 3-butyl-4-methylhepta-3,5,6-trien-2-imine?
The InChIKey is ZKMUIWBEMQDDKH-SQBYBMFESA-N. The full InChI is InChI=1S/C12H19N/c1-5-7-9-12(11(4)13)10(3)8-6-2/h8,13H,2,5,7,9H2,1,3-4H3/b12-10?,13-11+.
What are the key properties of 3-butyl-4-methylhepta-3,5,6-trien-2-imine?
3-butyl-4-methylhepta-3,5,6-trien-2-imine has a molecular weight of 177.29 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-methylhepta-3,5,6-trien-2-imine is sourced from PubChem (CID 123412060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).