(2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate

C14H19N3O — CID 134448599

IUPAC(2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate
SMILESC=C(C)/C(=C\N=C(/C)Oc1ccccc1C)NN
InChIInChI=1S/C14H19N3O/c1-10(2)13(17-15)9-16-12(4)18-14-8-6-5-7-11(14)3/h5-9,17H,1,15H2,2-4H3/b13-9+,16-12+
InChIKeyPQWVEUVHQXDPIP-PWIIIKTLSA-N
MW245.33 g/mol
LogP2.67
Rot. Bonds4

About (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate

(2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate (PubChem CID 134448599) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate.

Molecular Properties

Compound Name(2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate
PubChem CID134448599
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate
SMILESC=C(C)/C(=C\N=C(/C)Oc1ccccc1C)NN
InChIInChI=1S/C14H19N3O/c1-10(2)13(17-15)9-16-12(4)18-14-8-6-5-7-11(14)3/h5-9,17H,1,15H2,2-4H3/b13-9+,16-12+
InChIKeyPQWVEUVHQXDPIP-PWIIIKTLSA-N
XLogP2.67
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-but-2-en-2-yl]oxy-2-methylbenzene
CID 23533291
1-buta-1,3-dien-2-yloxy-2-methylbenzene
CID 123651418
(2-methylphenyl) 2-aminoprop-2-enoate
CID 174884236
N-tert-butyl-2-methylprop-2-enamide;(2-methylphenyl) 2-methylprop-2-enoate
CID 160689388
(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
CID 69128181
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-methylphenyl) (E)-N-ethenyl-2-formylbut-2-enimidate
CID 146516020
1-methyl-2-(2-methylprop-2-enoxy)benzene
CID 4157656
(2-methylphenyl) 2-methoxy-3-phenylprop-2-enoate
CID 171485584
methyl 2-(2-methylphenoxy)but-2-enoate
CID 57165556
(Z)-6-(2-methylphenoxy)-3-prop-1-en-2-ylhex-2-en-2-amine
CID 177359502

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate?
The IUPAC name of (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate (CID 134448599) is (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate.
What is the SMILES notation for (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate?
The canonical SMILES for (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate is C=C(C)/C(=C\N=C(/C)Oc1ccccc1C)NN.
What is the InChIKey of (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate?
The InChIKey is PQWVEUVHQXDPIP-PWIIIKTLSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10(2)13(17-15)9-16-12(4)18-14-8-6-5-7-11(14)3/h5-9,17H,1,15H2,2-4H3/b13-9+,16-12+.
What are the key properties of (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate?
(2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate has a molecular weight of 245.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) N-[(1E)-2-hydrazinyl-3-methylbuta-1,3-dienyl]ethanimidate is sourced from PubChem (CID 134448599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).