2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine

C11H17N — CID 123157322

IUPAC2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine
SMILESC/N=C/C(C)C1=CC=CCCC1
InChIInChI=1S/C11H17N/c1-10(9-12-2)11-7-5-3-4-6-8-11/h3,5,7,9-10H,4,6,8H2,1-2H3/b12-9+
InChIKeyCAJCTQVIDVZWFO-FMIVXFBMSA-N
MW163.26 g/mol
LogP2.99
Rot. Bonds2

About 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine

2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine (PubChem CID 123157322) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine.

Molecular Properties

Compound Name2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine
PubChem CID123157322
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine
SMILESC/N=C/C(C)C1=CC=CCCC1
InChIInChI=1S/C11H17N/c1-10(9-12-2)11-7-5-3-4-6-8-11/h3,5,7,9-10H,4,6,8H2,1-2H3/b12-9+
InChIKeyCAJCTQVIDVZWFO-FMIVXFBMSA-N
XLogP2.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine?
The IUPAC name of 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine (CID 123157322) is 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine.
What is the SMILES notation for 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine?
The canonical SMILES for 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine is C/N=C/C(C)C1=CC=CCCC1.
What is the InChIKey of 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine?
The InChIKey is CAJCTQVIDVZWFO-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H17N/c1-10(9-12-2)11-7-5-3-4-6-8-11/h3,5,7,9-10H,4,6,8H2,1-2H3/b12-9+.
What are the key properties of 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine?
2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine has a molecular weight of 163.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3-dien-1-yl-N-methylpropan-1-imine is sourced from PubChem (CID 123157322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).