(2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid

C13H16N2O3 — CID 143383401

IUPAC(2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(\O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H16N2O3/c1-8(14)11(13(17)18)12(16)9-4-6-10(7-5-9)15(2)3/h4-7,14,16H,1-3H3,(H,17,18)/b12-11+,14-8+
InChIKeyBZJGHFDHDIKYHA-ITPIBKHASA-N
MW248.28 g/mol
LogP2.15
Rot. Bonds4

About (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid

(2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid (PubChem CID 143383401) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid
PubChem CID143383401
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid
SMILES[H]/N=C(C)/C(C(=O)O)=C(\O)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H16N2O3/c1-8(14)11(13(17)18)12(16)9-4-6-10(7-5-9)15(2)3/h4-7,14,16H,1-3H3,(H,17,18)/b12-11+,14-8+
InChIKeyBZJGHFDHDIKYHA-ITPIBKHASA-N
XLogP2.15
TPSA84.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)phenyl]-2,3-difluoroprop-2-enoic acid
CID 71401166
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-(dimethylamino)benzoyl fluoride;ethane
CID 90963385
butanimidoyl 4-(dimethylamino)benzoate
CID 138651080
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
(2E)-2-[4-(dimethylamino)phenyl]-2-hydroxyiminoacetic acid
CID 6414141
CID 102282703
CID 102282703
4-[4-(dimethylamino)phenyl]-2,4-dioxobutanoic acid
CID 23090325
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892
N,N-dimethyl-4-[(Z)-3-phenylbut-2-en-2-yl]aniline
CID 21335817
2-(3-iminobutanoyloxy)ethyl 4-(dimethylamino)benzoate
CID 54098147

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid?
The IUPAC name of (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid (CID 143383401) is (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid.
What is the SMILES notation for (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid?
The canonical SMILES for (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid is [H]/N=C(C)/C(C(=O)O)=C(\O)c1ccc(N(C)C)cc1.
What is the InChIKey of (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid?
The InChIKey is BZJGHFDHDIKYHA-ITPIBKHASA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(14)11(13(17)18)12(16)9-4-6-10(7-5-9)15(2)3/h4-7,14,16H,1-3H3,(H,17,18)/b12-11+,14-8+.
What are the key properties of (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid?
(2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid has a molecular weight of 248.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-(dimethylamino)phenyl]-hydroxymethylidene]-3-iminobutanoic acid is sourced from PubChem (CID 143383401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).