ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine

C18H29N — CID 145022260

IUPACethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine
SMILESC=C(/C=C\N=C(C)C)c1cccc(C)c1.CC.CC
InChIInChI=1S/C14H17N.2C2H6/c1-11(2)15-9-8-13(4)14-7-5-6-12(3)10-14;2*1-2/h5-10H,4H2,1-3H3;2*1-2H3/b9-8-;;
InChIKeyITSBLHFKFZCHOM-ULDSSAIZSA-N
MW259.44 g/mol
LogP6.06
Rot. Bonds3

About ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine

ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine (PubChem CID 145022260) has the molecular formula C18H29N and a molecular weight of 259.44 g/mol. Its IUPAC name is ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine.

Molecular Properties

Compound Nameethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine
PubChem CID145022260
Molecular FormulaC18H29N
Molecular Weight259.44 g/mol
Exact Mass259.23
IUPAC Nameethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine
SMILESC=C(/C=C\N=C(C)C)c1cccc(C)c1.CC.CC
InChIInChI=1S/C14H17N.2C2H6/c1-11(2)15-9-8-13(4)14-7-5-6-12(3)10-14;2*1-2/h5-10H,4H2,1-3H3;2*1-2H3/b9-8-;;
InChIKeyITSBLHFKFZCHOM-ULDSSAIZSA-N
XLogP6.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.44
LogP ≤ 56.06
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

1-(3-methylphenyl)-N-[(E)-prop-1-enyl]ethanimine
CID 13143516
ethane;ethene;1-methyl-3-prop-1-en-2-ylbenzene
CID 142829669
(E)-1-(3-methylphenyl)-N-[(E)-1-(3-methylphenyl)ethylideneamino]ethanimine
CID 138967495
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
1-(3-methylphenyl)ethenylhydrazine
CID 129060271
ethane;1-[1-(3-methylphenyl)ethenyl]pyrrolidine
CID 144973039
N-[1-(3-methylphenyl)ethenyl]hydroxylamine
CID 142051233
ethane;1-(3-methylphenyl)ethanone;molecular hydrogen
CID 143647766
methyl N-[1-(3-methylphenyl)ethenyl]ethanimidate
CID 143876122
prop-1-en-2-yl N,3-dimethylbenzenecarboximidate
CID 143185658
2-methylidene-1-(3-methylphenyl)but-3-en-1-one
CID 123630656
1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene
CID 142235703

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine?
The IUPAC name of ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine (CID 145022260) is ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine.
What is the SMILES notation for ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine?
The canonical SMILES for ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine is C=C(/C=C\N=C(C)C)c1cccc(C)c1.CC.CC.
What is the InChIKey of ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine?
The InChIKey is ITSBLHFKFZCHOM-ULDSSAIZSA-N. The full InChI is InChI=1S/C14H17N.2C2H6/c1-11(2)15-9-8-13(4)14-7-5-6-12(3)10-14;2*1-2/h5-10H,4H2,1-3H3;2*1-2H3/b9-8-;;.
What are the key properties of ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine?
ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine has a molecular weight of 259.44 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1Z)-3-(3-methylphenyl)buta-1,3-dienyl]propan-2-imine is sourced from PubChem (CID 145022260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).