4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid

C13H18N2O3 — CID 54867572

IUPAC4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
SMILESCN(C)c1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-15(2)11-5-3-10(4-6-11)9-14-12(16)7-8-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDVMRTPVYFBGZSR-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.23
Rot. Bonds6

About 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid

4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 54867572) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
PubChem CID54867572
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
SMILESCN(C)c1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-15(2)11-5-3-10(4-6-11)9-14-12(16)7-8-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDVMRTPVYFBGZSR-UHFFFAOYSA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-4-(methylamino)butanamide
CID 61248604
N-[[4-(dimethylamino)phenyl]methyl]octadecanamide
CID 154276818
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
7-amino-N-[[4-(dimethylamino)phenyl]methyl]heptanamide
CID 61250502
3-[3-[4-(dimethylamino)phenyl]propanoylamino]propanoic acid
CID 43354679
4-[[4-(diethylaminomethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 43580032
4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
CID 879591
4-amino-5-[[4-(dimethylamino)phenyl]methylamino]-5-oxopentanoic acid
CID 64890694
4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 153379116
N-[[4-(dimethylamino)phenyl]methyl]-3-pyridin-3-ylpropanamide
CID 27888266
(3S)-3-acetamido-N-[[4-(dimethylamino)phenyl]methyl]-3-phenylpropanamide
CID 9303942
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 41388522

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid (CID 54867572) is 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid is CN(C)c1ccc(CNC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is DVMRTPVYFBGZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(2)11-5-3-10(4-6-11)9-14-12(16)7-8-13(17)18/h3-6H,7-9H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 54867572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).