3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine

C11H17NO — CID 123216771

IUPAC3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=CCCC(OCC(C)C)=C1
InChIInChI=1S/C11H17NO/c1-9(2)8-13-11-6-4-3-5-10(12)7-11/h3,5,7,9,12H,4,6,8H2,1-2H3/b12-10+
InChIKeyFBJAYZBPGDVKKL-ZRDIBKRKSA-N
MW179.26 g/mol
LogP2.91
Rot. Bonds3

About 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine

3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine (PubChem CID 123216771) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine.

Molecular Properties

Compound Name3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine
PubChem CID123216771
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine
SMILES[H]/N=C1\C=CCCC(OCC(C)C)=C1
InChIInChI=1S/C11H17NO/c1-9(2)8-13-11-6-4-3-5-10(12)7-11/h3,5,7,9,12H,4,6,8H2,1-2H3/b12-10+
InChIKeyFBJAYZBPGDVKKL-ZRDIBKRKSA-N
XLogP2.91
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,7Z)-3-(2-methylpropoxy)cycloocta-2,7-dien-1-imine
CID 123382483
6-methyl-3-(2-methylpropoxy)cyclohex-2-en-1-one
CID 12917225
6-(2-methylpropoxy)spiro[2.5]oct-6-en-8-one
CID 162724285
8-(2-methylpropoxy)-1,4-dithiaspiro[4.5]dec-7-en-6-one
CID 10244259
3-(methylsulfanylmethyl)cyclohexa-2,5-dien-1-imine
CID 173301237
(2R)-4-(2-methylpropoxy)-2-[(E)-4-[(1R)-3-(2-methylpropoxy)-6-oxocyclohex-2-en-1-yl]but-2-enyl]cyclohex-3-en-1-one
CID 7103267
1-chloro-2-(2,2,4-trimethylpentan-3-yl)cyclohexa-1,3-diene
CID 178008637
2-(2-ethoxycyclohexa-1,5-dien-1-yl)pyrimidine
CID 173147914
3-(2-methylpropoxy)-5-phenylcyclohex-2-en-1-one
CID 44725204
2-(2-methylpropoxy)cyclohexene-1-carbonitrile
CID 121218604
[2,4,6-tris(2-methylpropoxy)phenyl]phosphanide
CID 141016614
4,4-dimethylcyclohepta-2,6-dien-1-imine
CID 91362255

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine?
The IUPAC name of 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine (CID 123216771) is 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine.
What is the SMILES notation for 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine?
The canonical SMILES for 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine is [H]/N=C1\C=CCCC(OCC(C)C)=C1.
What is the InChIKey of 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine?
The InChIKey is FBJAYZBPGDVKKL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)8-13-11-6-4-3-5-10(12)7-11/h3,5,7,9,12H,4,6,8H2,1-2H3/b12-10+.
What are the key properties of 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine?
3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine has a molecular weight of 179.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)cyclohepta-2,6-dien-1-imine is sourced from PubChem (CID 123216771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).