2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid

C13H17NO2 — CID 74251589

IUPAC2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-4-11(13(15)16)9-10-5-7-12(8-6-10)14(2)3/h5-9H,4H2,1-3H3,(H,15,16)
InChIKeyJOQSXEADANLZFO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.63
Rot. Bonds4

About 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid

2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid (PubChem CID 74251589) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
PubChem CID74251589
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
SMILESCCC(=Cc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C13H17NO2/c1-4-11(13(15)16)9-10-5-7-12(8-6-10)14(2)3/h5-9H,4H2,1-3H3,(H,15,16)
InChIKeyJOQSXEADANLZFO-UHFFFAOYSA-N
XLogP2.63
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(dimethylamino)phenyl]methylidene]-4-ethyloctanoic acid
CID 70467446
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
CID 141175136
(2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide
CID 110615408
2-[(4-hydroxy-3-methylphenyl)methylidene]butanoic acid
CID 67390868
(Z)-3-chloro-4-[4-(dimethylamino)phenyl]but-3-en-2-one
CID 121015192
2-[(3-bromo-4-hydroxyphenyl)methylidene]butanoic acid
CID 67390376
2-[[3-methyl-4-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]methylidene]butanoic acid
CID 123873968
sodium;(E)-4-[4-(dimethylamino)phenyl]-3-methoxycarbonylbut-3-enoate;ethane
CID 143363746
(2E)-2-[(4-amino-3-fluorophenyl)methylidene]butanoic acid
CID 141433671
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid (CID 74251589) is 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid is CCC(=Cc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid?
The InChIKey is JOQSXEADANLZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-4-11(13(15)16)9-10-5-7-12(8-6-10)14(2)3/h5-9H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid?
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid has a molecular weight of 219.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid is sourced from PubChem (CID 74251589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).