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

C13H18ClNO2 — CID 115232554

IUPACmethyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-15(10-8-13(16)17-2)9-7-11-3-5-12(14)6-4-11/h3-6H,7-10H2,1-2H3
InChIKeyMCPNXJSRHJKKSK-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.38
Rot. Bonds6

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

methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate (PubChem CID 115232554) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
PubChem CID115232554
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate
SMILESCOC(=O)CCN(C)CCc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-15(10-8-13(16)17-2)9-7-11-3-5-12(14)6-4-11/h3-6H,7-10H2,1-2H3
InChIKeyMCPNXJSRHJKKSK-UHFFFAOYSA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[2-(3,4-difluorophenyl)ethyl-methylamino]propanoate
CID 115232572
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768
5-[2-(4-chlorophenyl)ethyl-methylamino]pentanoic acid
CID 115219153
2-(4-chlorophenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115258974
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
methyl 3-[methyl-[2-(3-methylphenyl)ethyl]amino]propanoate
CID 115232585
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
methyl 4-[4-(4-chlorobenzoyl)phenyl]butanoate
CID 10781715
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146
N-(chloromethyl)-2-(4-chlorophenyl)-N-methylethanamine
CID 115263462

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate?
The IUPAC name of methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate (CID 115232554) is methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate?
The canonical SMILES for methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate is COC(=O)CCN(C)CCc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate?
The InChIKey is MCPNXJSRHJKKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-15(10-8-13(16)17-2)9-7-11-3-5-12(14)6-4-11/h3-6H,7-10H2,1-2H3.
What are the key properties of methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate?
methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate has a molecular weight of 255.75 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-chlorophenyl)ethyl-methylamino]propanoate is sourced from PubChem (CID 115232554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).