4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid

C11H12ClNO3 — CID 879591

IUPAC4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyXKDQNPHTCBHPMD-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.82
Rot. Bonds5

About 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid

4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid (PubChem CID 879591) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
PubChem CID879591
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C11H12ClNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyXKDQNPHTCBHPMD-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 153379116
methyl 4-[(4-chlorophenyl)methylamino]-4-oxobutanoate
CID 94691458
4-[[4-(2,5-dichlorophenoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 22681709
N-benzyl-3-[(4-chlorophenyl)methylamino]propanamide
CID 109018753
2-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 17283229
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572
7-amino-N-[(4-chlorophenyl)methyl]heptanamide
CID 28738770
4-[[4-(diethylaminomethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 43580032
N-[(4-chlorophenyl)methyl]-3-(diethylamino)propanamide
CID 109021668
3-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-cyclopropylamino]propanoic acid
CID 60838351
3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91786804
4-[[4-(difluoromethoxy)phenyl]methylamino]-4-oxobutanoic acid
CID 54867549

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid (CID 879591) is 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is XKDQNPHTCBHPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-9-3-1-8(2-4-9)7-13-10(14)5-6-11(15)16/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid?
4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 241.67 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 879591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).