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

C13H18ClNO2 — CID 44890910

IUPACethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate
SMILESCCOC(=O)C(CNC)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-3-17-13(16)11(9-15-2)8-10-4-6-12(14)7-5-10/h4-7,11,15H,3,8-9H2,1-2H3
InChIKeyPRNOKYQJYNTYMR-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.28
Rot. Bonds6

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

ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate (PubChem CID 44890910) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate
PubChem CID44890910
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Nameethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate
SMILESCCOC(=O)C(CNC)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO2/c1-3-17-13(16)11(9-15-2)8-10-4-6-12(14)7-5-10/h4-7,11,15H,3,8-9H2,1-2H3
InChIKeyPRNOKYQJYNTYMR-UHFFFAOYSA-N
XLogP2.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10355644
Methyl (3R,4R)-4-(4-chlorophenyl)-1-methyl-3-piperidinecarboxylate
CID 12972671
Baclofen zwitterion
CID 78422631
Methyl 4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylate
CID 10015831
(3R,4S)-4-(4-chlorophenyl)-1-methylpiperidine-3-carboxylic acid methyl ester
CID 10333222
(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid methyl ester
CID 12972672
Methyl 3-amino-3-(4-chlorophenyl)-propionate
CID 3704340
3-(Dimethylamino)propyl 2-(4-chlorophenyl)acetate hydrochloride
CID 2928499
[(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidin-3-yl]-acetic acid ethyl ester
CID 11346983
(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 5-phenyl-pentyl ester
CID 11475055
(RR/SS)-methyl 2-(4-chlorophenyl)-2-(piperidin-2-yl)acetate
CID 11630375
4-(4-Chloro-phenyl)-1-methyl-piperidine-3-carboxylic acid 5-phenyl-pentyl ester
CID 44291043

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate?
The IUPAC name of ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate (CID 44890910) is ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate.
What is the SMILES notation for ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate?
The canonical SMILES for ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate is CCOC(=O)C(CNC)Cc1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate?
The InChIKey is PRNOKYQJYNTYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-17-13(16)11(9-15-2)8-10-4-6-12(14)7-5-10/h4-7,11,15H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate?
ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate has a molecular weight of 255.75 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-chlorophenyl)methyl]-3-(methylamino)propanoate is sourced from PubChem (CID 44890910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).