4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine

C13H21N3O2 — CID 6510849

IUPAC4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine
SMILESCC(C)N.CN(C)/N=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12N2O2.C3H9N/c1-12(2)11-7-8-3-5-9(6-4-8)10(13)14;1-3(2)4/h3-7H,1-2H3,(H,13,14);3H,4H2,1-2H3/b11-7-;
InChIKeyDXELGEZMMXLOJZ-AJULUCINSA-N
MW251.33 g/mol
LogP1.63
Rot. Bonds3

About 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine

4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine (PubChem CID 6510849) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine.

Molecular Properties

Compound Name4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine
PubChem CID6510849
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine
SMILESCC(C)N.CN(C)/N=C\c1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12N2O2.C3H9N/c1-12(2)11-7-8-3-5-9(6-4-8)10(13)14;1-3(2)4/h3-7H,1-2H3,(H,13,14);3H,4H2,1-2H3/b11-7-;
InChIKeyDXELGEZMMXLOJZ-AJULUCINSA-N
XLogP1.63
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(dimethylhydrazinylidene)methyl]aniline
CID 123147068
4-[[4-[(4-carboxyphenyl)iminomethyl]phenyl]methylideneamino]benzoic acid
CID 3419658
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[(E)-[[[[[4-[(E)-[bis[[(E)-[4-[[[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]-[[(Z)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]imino-diphenyl-λ5-phosphanyl]phenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]phenyl]-diphenyl-λ5-phosphanylidene]amino]-[[(E)-(4-carboxyphenyl)methylideneamino]-methylamino]phosphinothioyl]-methylhydrazinylidene]methyl]benzoic acid
CID 177442963
tert-butyl-[(4-fluorophenyl)methylideneamino]carbamic acid
CID 68662115
4-[(carbamoylhydrazinylidene)methyl]benzoic acid
CID 2588651
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[(E)-(dimethylhydrazinylidene)methyl]-N-methyl-N-phenylaniline
CID 56698447
4-[(4-methylphenyl)iminomethyl]benzoic acid
CID 3402295
4-[[carbamoyl-[(4-ethenylphenyl)methyl]hydrazinylidene]methyl]benzoic acid
CID 54512781
azane;N,N-dimethylformamide;terephthalic acid
CID 174728158

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine?
The IUPAC name of 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine (CID 6510849) is 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine.
What is the SMILES notation for 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine?
The canonical SMILES for 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine is CC(C)N.CN(C)/N=C\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine?
The InChIKey is DXELGEZMMXLOJZ-AJULUCINSA-N. The full InChI is InChI=1S/C10H12N2O2.C3H9N/c1-12(2)11-7-8-3-5-9(6-4-8)10(13)14;1-3(2)4/h3-7H,1-2H3,(H,13,14);3H,4H2,1-2H3/b11-7-;.
What are the key properties of 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine?
4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine has a molecular weight of 251.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-(dimethylhydrazinylidene)methyl]benzoic acid;propan-2-amine is sourced from PubChem (CID 6510849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).