2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate

C14H18ClNO3 — CID 12529177

IUPAC2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-11(17)9-14(18)19-8-7-16(2)10-12-3-5-13(15)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyBLDBBORBEXWVEJ-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.29
Rot. Bonds7

About 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate

2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate (PubChem CID 12529177) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
PubChem CID12529177
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Name2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCN(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO3/c1-11(17)9-14(18)19-8-7-16(2)10-12-3-5-13(15)6-4-12/h3-6H,7-10H2,1-2H3
InChIKeyBLDBBORBEXWVEJ-UHFFFAOYSA-N
XLogP2.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
2-[benzyl(methyl)amino]ethyl N-(4-chlorophenyl)carbamate
CID 24836409
4-[(4-chlorophenyl)methyl-methylamino]butanamide
CID 14627807
N'-acetyl-2-[(4-chlorophenyl)methyl-methylamino]acetohydrazide
CID 8540470
N'-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 55070478
methyl 4-[(4-chlorophenyl)methyl-methylamino]-2-methylbut-2-enoate
CID 77075841
[(4-chlorophenyl)methyl-methylamino]methanol
CID 115229095
N-[(4-chlorophenyl)methyl]-2-hydrazinyl-N-methyl-2-oxoacetamide
CID 61414861
4-[(4-chlorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-one
CID 66453591
3-chloro-N-[(4-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 61414656
1-N-[(4-chlorophenyl)methyl]-1-N,3-dimethylbutane-1,3-diamine
CID 64679520
methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115232554

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
The IUPAC name of 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate (CID 12529177) is 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
The canonical SMILES for 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate is CC(=O)CC(=O)OCCN(C)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
The InChIKey is BLDBBORBEXWVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-11(17)9-14(18)19-8-7-16(2)10-12-3-5-13(15)6-4-12/h3-6H,7-10H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate?
2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate has a molecular weight of 283.76 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl-methylamino]ethyl 3-oxobutanoate is sourced from PubChem (CID 12529177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).