ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine

C14H25N — CID 176966971

IUPACethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine
SMILESC=C(C)C(=C/N=C(\C)CC)C(=C)C.CC
InChIInChI=1S/C12H19N.C2H6/c1-7-11(6)13-8-12(9(2)3)10(4)5;1-2/h8H,2,4,7H2,1,3,5-6H3;1-2H3/b13-11+;
InChIKeyBBKNZGCVSBJNRX-BNSHTTSQSA-N
MW207.36 g/mol
LogP4.92
Rot. Bonds4

About ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine

ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine (PubChem CID 176966971) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine.

Molecular Properties

Compound Nameethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine
PubChem CID176966971
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Nameethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine
SMILESC=C(C)C(=C/N=C(\C)CC)C(=C)C.CC
InChIInChI=1S/C12H19N.C2H6/c1-7-11(6)13-8-12(9(2)3)10(4)5;1-2/h8H,2,4,7H2,1,3,5-6H3;1-2H3/b13-11+;
InChIKeyBBKNZGCVSBJNRX-BNSHTTSQSA-N
XLogP4.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1,1-difluoro-2-N,5-dimethyl-4-methylidene-6-N-pentan-2-ylidenehex-5-ene-2,6-diimine
CID 174319468
N-[(1E)-2-fluoro-3-methylbuta-1,3-dienyl]pentan-2-imine
CID 168972313
N-[(E)-2-fluoro-3-methylidenehept-1-enyl]pentan-2-imine
CID 168972730
2,4-dimethyl-3H-pyrrole
CID 21136127
2-ethyl-4-ethyl-3H-pyrrole;tungsten
CID 57722005
CID 58757171
CID 58757171
2,3-Diethylazete
CID 68135013
2,5-Dimethyl-3,4-dihydropyridine
CID 68215781
2-methyl-N-(2-methylprop-1-enyl)pent-1-en-3-imine
CID 89034155
2,3,6-Trimethyl-1-azacyclohepta-1,3,4,6-tetraene
CID 89271815
N-[(E)-2-methylbut-1-enyl]butan-2-imine
CID 89324556
N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine
CID 89324734

Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine?
The IUPAC name of ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine (CID 176966971) is ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine.
What is the SMILES notation for ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine?
The canonical SMILES for ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine is C=C(C)C(=C/N=C(\C)CC)C(=C)C.CC.
What is the InChIKey of ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine?
The InChIKey is BBKNZGCVSBJNRX-BNSHTTSQSA-N. The full InChI is InChI=1S/C12H19N.C2H6/c1-7-11(6)13-8-12(9(2)3)10(4)5;1-2/h8H,2,4,7H2,1,3,5-6H3;1-2H3/b13-11+;.
What are the key properties of ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine?
ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine has a molecular weight of 207.36 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-methyl-2-prop-1-en-2-ylbuta-1,3-dienyl)butan-2-imine is sourced from PubChem (CID 176966971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).