ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine

C13H23N — CID 144554138

IUPACethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine
SMILESCC.CC/C(C)=N/C1=C(C)C=CCC1
InChIInChI=1S/C11H17N.C2H6/c1-4-10(3)12-11-8-6-5-7-9(11)2;1-2/h5,7H,4,6,8H2,1-3H3;1-2H3/b12-10+;
InChIKeyBPQBGFUJORTNIJ-VHPXAQPISA-N
MW193.33 g/mol
LogP4.51
Rot. Bonds2

About ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine

ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine (PubChem CID 144554138) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine.

Molecular Properties

Compound Nameethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine
PubChem CID144554138
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Nameethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine
SMILESCC.CC/C(C)=N/C1=C(C)C=CCC1
InChIInChI=1S/C11H17N.C2H6/c1-4-10(3)12-11-8-6-5-7-9(11)2;1-2/h5,7H,4,6,8H2,1-3H3;1-2H3/b12-10+;
InChIKeyBPQBGFUJORTNIJ-VHPXAQPISA-N
XLogP4.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.51
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

N-(2-sulfanylcyclohexa-1,3-dien-1-yl)ethanimidoyl chloride
CID 163629393
N-(2-methylcyclohexa-1,5-dien-1-yl)propan-2-imine
CID 170111088
2-methyl-1-(4-prop-1-en-2-ylhepta-1,3-dien-2-yl)cyclohexa-1,3-diene
CID 123378423
2-ethyl-1-fluorocyclohexa-1,3-diene
CID 19009785
3-ethyl-2-methylcyclonona-2,4,6-trien-1-one
CID 123616852
cyclohexa-1,5-dien-1-ol;ethane
CID 143526477
1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate
CID 54060290
N-(3-methylphenyl)butan-2-imine
CID 54385818
1-[2-(diethylamino)cyclohexa-1,5-dien-1-yl]ethanone;ethane
CID 143873374
6-butan-2-ylidenecyclohex-3-en-1-one
CID 123147722
ethane;1-methyl-2-propoxycyclohexa-1,3-diene
CID 144678708
1-fluoro-4-(2-methylcyclohexa-1,3-dien-1-yl)cyclohexa-1,3-diene
CID 155582400

Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine?
The IUPAC name of ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine (CID 144554138) is ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine.
What is the SMILES notation for ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine?
The canonical SMILES for ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine is CC.CC/C(C)=N/C1=C(C)C=CCC1.
What is the InChIKey of ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine?
The InChIKey is BPQBGFUJORTNIJ-VHPXAQPISA-N. The full InChI is InChI=1S/C11H17N.C2H6/c1-4-10(3)12-11-8-6-5-7-9(11)2;1-2/h5,7H,4,6,8H2,1-3H3;1-2H3/b12-10+;.
What are the key properties of ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine?
ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine has a molecular weight of 193.33 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-methylcyclohexa-1,3-dien-1-yl)butan-2-imine is sourced from PubChem (CID 144554138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).