ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine

C13H21N — CID 90971199

IUPACethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine
SMILESCC.[H]N=C1C=CC(CC(=C)CC)C=C1
InChIInChI=1S/C11H15N.C2H6/c1-3-9(2)8-10-4-6-11(12)7-5-10;1-2/h4-7,10,12H,2-3,8H2,1H3;1-2H3/b12-11-;
InChIKeyCKDBKWZWIDDOFF-AFEZEDKISA-N
MW191.32 g/mol
LogP4.13
Rot. Bonds3

About ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine

ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine (PubChem CID 90971199) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound Nameethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine
PubChem CID90971199
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Nameethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine
SMILESCC.[H]N=C1C=CC(CC(=C)CC)C=C1
InChIInChI=1S/C11H15N.C2H6/c1-3-9(2)8-10-4-6-11(12)7-5-10;1-2/h4-7,10,12H,2-3,8H2,1H3;1-2H3/b12-11-;
InChIKeyCKDBKWZWIDDOFF-AFEZEDKISA-N
XLogP4.13
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.13
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

6-Fluoro-4-methylcyclohex-2-en-1-imine
CID 91163671
1-Cyclohexyl-imino-2-butene
CID 129765474
1-Ethyl-4-imino-2,5-cyclohexadiene
CID 129808996
3,5-Dimethylcyclohex-2-en-1-imine
CID 12562472
2,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 17962987
2,4,6-Trimethylcyclohexa-2,4-dien-1-imine
CID 18538402
2-Tert-butylcyclohexa-2,4-dien-1-imine
CID 18786242
2-Ethyl-4-methylcyclohex-2-en-1-imine
CID 57087859
4-(2-Methylidenebutyl)cyclohexa-2,5-dien-1-imine
CID 60131096
2,6-Dimethylcyclohexa-2,4-dien-1-imine
CID 66847916
2-Butan-2-ylcyclohexa-2,5-diene-1,4-diimine
CID 69931975
2-(2-Methylpropyl)cyclohexa-2,5-diene-1,4-diimine
CID 69932960

Frequently Asked Questions

What is the IUPAC name of ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine?
The IUPAC name of ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine (CID 90971199) is ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine.
What is the SMILES notation for ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine?
The canonical SMILES for ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine is CC.[H]N=C1C=CC(CC(=C)CC)C=C1.
What is the InChIKey of ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine?
The InChIKey is CKDBKWZWIDDOFF-AFEZEDKISA-N. The full InChI is InChI=1S/C11H15N.C2H6/c1-3-9(2)8-10-4-6-11(12)7-5-10;1-2/h4-7,10,12H,2-3,8H2,1H3;1-2H3/b12-11-;.
What are the key properties of ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine?
ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine has a molecular weight of 191.32 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(2-methylidenebutyl)cyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 90971199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).