3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine

C12H19N — CID 123975814

IUPAC3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine
SMILES[H]/N=C/CCC1=CCC2CC1C2(C)C
InChIInChI=1S/C12H19N/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h5,7,10-11,13H,3-4,6,8H2,1-2H3/b13-7+
InChIKeyJEYFTXHFDDYRKM-NTUHNPAUSA-N
MW177.29 g/mol
LogP3.41
Rot. Bonds3

About 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine

3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine (PubChem CID 123975814) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine.

Molecular Properties

Compound Name3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine
PubChem CID123975814
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine
SMILES[H]/N=C/CCC1=CCC2CC1C2(C)C
InChIInChI=1S/C12H19N/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h5,7,10-11,13H,3-4,6,8H2,1-2H3/b13-7+
InChIKeyJEYFTXHFDDYRKM-NTUHNPAUSA-N
XLogP3.41
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-5-(2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl)-2-methylpent-2-en-1-amine
CID 68360033
2-(3,5-Dimethylcyclohex-3-en-1-yl)ethanimine
CID 89244763
2-(3,5-Dimethylcyclohex-3-en-1-yl)propan-1-imine
CID 89246740
5-Methyl-2-(2-methylbutan-2-yl)hex-4-en-1-imine
CID 89708391
(2,4-Dimethylcyclohex-3-en-1-yl)methanimine
CID 89899175
(3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5,7-trien-1-imine
CID 91439449
(E)-4-ethyl-6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-3-en-1-imine
CID 117943408
2-[(5R,6R)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]ethanimine
CID 122550534
[4-(4,8-Dimethylnona-3,7-dienyl)cyclohex-3-en-1-yl]methanimine
CID 123155194
(3Z)-3-(2-ethylcyclohexylidene)propan-1-imine
CID 123302090
4-(1-Ethyl-3-prop-1-en-2-ylcyclobutyl)butan-1-imine
CID 123797988
(E)-5-cyclohexylhex-4-en-1-imine
CID 139470365

Frequently Asked Questions

What is the IUPAC name of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine?
The IUPAC name of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine (CID 123975814) is 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine.
What is the SMILES notation for 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine?
The canonical SMILES for 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine is [H]/N=C/CCC1=CCC2CC1C2(C)C.
What is the InChIKey of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine?
The InChIKey is JEYFTXHFDDYRKM-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h5,7,10-11,13H,3-4,6,8H2,1-2H3/b13-7+.
What are the key properties of 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine?
3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine has a molecular weight of 177.29 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)propan-1-imine is sourced from PubChem (CID 123975814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).