3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine

C14H18N2 — CID 91216554

IUPAC3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine
SMILES[H]/N=C(C)/C(C)=N/C=C(\C)c1ccc(C)cc1
InChIInChI=1S/C14H18N2/c1-10-5-7-14(8-6-10)11(2)9-16-13(4)12(3)15/h5-9,15H,1-4H3/b11-9+,15-12+,16-13+
InChIKeySBADQCYJCXUIFD-BDBHLZKASA-N
MW214.31 g/mol
LogP3.86
Rot. Bonds3

About 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine

3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine (PubChem CID 91216554) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine.

Molecular Properties

Compound Name3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine
PubChem CID91216554
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine
SMILES[H]/N=C(C)/C(C)=N/C=C(\C)c1ccc(C)cc1
InChIInChI=1S/C14H18N2/c1-10-5-7-14(8-6-10)11(2)9-16-13(4)12(3)15/h5-9,15H,1-4H3/b11-9+,15-12+,16-13+
InChIKeySBADQCYJCXUIFD-BDBHLZKASA-N
XLogP3.86
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-but-2-en-2-yl]-4-methylbenzene
CID 58843251
1-but-2-en-2-yl-4-methylbenzene
CID 12583115
1-(4-methylphenyl)ethanimine;hydrochloride
CID 131845076
1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
ethane;4-methylbenzenecarboximidoyl chloride
CID 142027838
(E)-N'-hydroxy-3-(4-methylphenyl)but-2-enimidamide
CID 91294763
(Z)-1,3-bis(4-methylphenyl)but-2-en-1-one
CID 98548443
(E)-1-tert-butylphosphanyl-2-imino-4-(4-methylphenyl)pent-3-en-1-amine
CID 130390687
3-chloro-2-methyl-3-(4-methylphenyl)prop-2-enal
CID 3018089
methyl 4-methylbenzenecarboximidate;hydrochloride
CID 13090219
(3Z)-3-(1-hydroxyethylidene)-2-imino-1-(4-methylphenyl)pentane-1,4-dione
CID 135449055

Frequently Asked Questions

What is the IUPAC name of 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine?
The IUPAC name of 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine (CID 91216554) is 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine.
What is the SMILES notation for 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine?
The canonical SMILES for 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine is [H]/N=C(C)/C(C)=N/C=C(\C)c1ccc(C)cc1.
What is the InChIKey of 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine?
The InChIKey is SBADQCYJCXUIFD-BDBHLZKASA-N. The full InChI is InChI=1S/C14H18N2/c1-10-5-7-14(8-6-10)11(2)9-16-13(4)12(3)15/h5-9,15H,1-4H3/b11-9+,15-12+,16-13+.
What are the key properties of 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine?
3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine has a molecular weight of 214.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-2-(4-methylphenyl)prop-1-enyl]butane-2,3-diimine is sourced from PubChem (CID 91216554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).