4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid

C14H18ClNO3 — CID 65302188

IUPAC4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-14(2,13(18)19)8-12(17)16(3)9-10-5-4-6-11(15)7-10/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyAYAXLYSOYXLIMG-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.80
Rot. Bonds5

About 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65302188) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65302188
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCN(Cc1cccc(Cl)c1)C(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-14(2,13(18)19)8-12(17)16(3)9-10-5-4-6-11(15)7-10/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyAYAXLYSOYXLIMG-UHFFFAOYSA-N
XLogP2.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(3-chlorophenyl)methyl]-N,3-dimethylbutanamide
CID 64685066
2-tert-butylsulfanyl-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 78771093
4-chloro-N-[(3-chlorophenyl)methyl]-N-methylbutanamide
CID 63309428
4-amino-N-[(3-chlorophenyl)methyl]-N-methylpentanamide;hydrochloride
CID 120559058
N-[(3-chlorophenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60685725
5-amino-N-[(3-chlorophenyl)methyl]-N-methylhexanamide
CID 82851613
N-[(3-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-N-methylpropanamide
CID 78790869
2-amino-3-[2-[(3-chlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43385516
tert-butyl N-[4-[(3-chlorophenyl)methyl-methylamino]-4-oxobutyl]carbamate
CID 51217490
N-[(3-chlorophenyl)methyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 112792374
2,2-dimethyl-4-[methyl(1H-pyrrol-2-ylmethyl)amino]-4-oxobutanoic acid
CID 115165275
2-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 61117260

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65302188) is 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid is CN(Cc1cccc(Cl)c1)C(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is AYAXLYSOYXLIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-14(2,13(18)19)8-12(17)16(3)9-10-5-4-6-11(15)7-10/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 283.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl-methylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65302188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).