N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine

C13H21N — CID 137419843

IUPACN-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine
SMILESC=C/C(C)=C(\CCCC1CCC1)N=C
InChIInChI=1S/C13H21N/c1-4-11(2)13(14-3)10-6-9-12-7-5-8-12/h4,12H,1,3,5-10H2,2H3/b13-11+
InChIKeyVSFJABSMWOUUPZ-ACCUITESSA-N
MW191.32 g/mol
LogP4.12
Rot. Bonds6

About N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine

N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine (PubChem CID 137419843) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine.

Molecular Properties

Compound NameN-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine
PubChem CID137419843
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC NameN-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine
SMILESC=C/C(C)=C(\CCCC1CCC1)N=C
InChIInChI=1S/C13H21N/c1-4-11(2)13(14-3)10-6-9-12-7-5-8-12/h4,12H,1,3,5-10H2,2H3/b13-11+
InChIKeyVSFJABSMWOUUPZ-ACCUITESSA-N
XLogP4.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.12
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

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CID 131865884
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7-cyclohexyl-2-methylhept-2-enoic acid
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3-cyclobutylpropylcyclohexane
CID 54165208
hex-5-enylcyclopentane
CID 20565123
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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine?
The IUPAC name of N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine (CID 137419843) is N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine.
What is the SMILES notation for N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine?
The canonical SMILES for N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine is C=C/C(C)=C(\CCCC1CCC1)N=C.
What is the InChIKey of N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine?
The InChIKey is VSFJABSMWOUUPZ-ACCUITESSA-N. The full InChI is InChI=1S/C13H21N/c1-4-11(2)13(14-3)10-6-9-12-7-5-8-12/h4,12H,1,3,5-10H2,2H3/b13-11+.
What are the key properties of N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine?
N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine has a molecular weight of 191.32 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-7-cyclobutyl-3-methylhepta-1,3-dien-4-yl]methanimine is sourced from PubChem (CID 137419843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).