4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid

C13H18N2O3 — CID 153379116

IUPAC4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid
SMILESNCCc1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c14-8-7-10-1-3-11(4-2-10)9-15-12(16)5-6-13(17)18/h1-4H,5-9,14H2,(H,15,16)(H,17,18)
InChIKeyOEWFYNBVIXNWEH-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.67
Rot. Bonds7

About 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid

4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid (PubChem CID 153379116) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid
PubChem CID153379116
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid
SMILESNCCc1ccc(CNC(=O)CCC(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c14-8-7-10-1-3-11(4-2-10)9-15-12(16)5-6-13(17)18/h1-4H,5-9,14H2,(H,15,16)(H,17,18)
InChIKeyOEWFYNBVIXNWEH-UHFFFAOYSA-N
XLogP0.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
CID 879591
N-benzyl-3-phenylpropanamide;methanediolate;2-phenylethanamine;hydrochloride
CID 159891871
N-[[4-(2-aminoethyl)phenyl]methyl]-2-(2-hydroxyphenyl)acetamide
CID 80722829
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572
N-[[4-(2-aminoethyl)phenyl]methyl]-2-phenylsulfanylacetamide
CID 62501307
N-[[4-(2-aminoethyl)phenyl]methyl]-3-pyridin-2-ylpropanamide
CID 81485528
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
4-[[4-(diethylaminomethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 43580032
N-[[4-(2-aminoethyl)phenyl]methyl]-2-thiophen-2-ylacetamide
CID 62502320
4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 54867549
3-[(4-aminophenyl)methylamino]-3-oxopropanoic acid
CID 110480209
4-amino-N-[[4-(hydroxymethyl)phenyl]methyl]butanamide
CID 107231147

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid (CID 153379116) is 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid is NCCc1ccc(CNC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid?
The InChIKey is OEWFYNBVIXNWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-8-7-10-1-3-11(4-2-10)9-15-12(16)5-6-13(17)18/h1-4H,5-9,14H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid?
4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 153379116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).