methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride

C11H15Cl2NO2 — CID 138991311

IUPACmethyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CN)Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C11H14ClNO2.ClH/c1-15-11(14)9(7-13)6-8-2-4-10(12)5-3-8;/h2-5,9H,6-7,13H2,1H3;1H
InChIKeyNIMPSSDGFMLNAO-UHFFFAOYSA-N
MW264.15 g/mol
LogP2.05
Rot. Bonds4

About methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride

methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride (PubChem CID 138991311) has the molecular formula C11H15Cl2NO2 and a molecular weight of 264.15 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride
PubChem CID138991311
Molecular FormulaC11H15Cl2NO2
Molecular Weight264.15 g/mol
Exact Mass263.05
IUPAC Namemethyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride
SMILESCOC(=O)C(CN)Cc1ccc(Cl)cc1.Cl
InChIInChI=1S/C11H14ClNO2.ClH/c1-15-11(14)9(7-13)6-8-2-4-10(12)5-3-8;/h2-5,9H,6-7,13H2,1H3;1H
InChIKeyNIMPSSDGFMLNAO-UHFFFAOYSA-N
XLogP2.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.15
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Baclofen
CID 2284
Arbaclofen
CID 44602
Fenclonine
CID 4652
3-Amino-3-(4-chlorophenyl)propanoic acid
CID 344176
(S)-Baclofen
CID 44600
4-Chloro-L-phenylalanine
CID 736190
(2R)-2-amino-3-(4-chlorophenyl)propanoic acid
CID 667429
Phenylalanine, 4-chloro-, methyl ester
CID 26532
Benzenepropanoic acid, beta-(aminomethyl)-4-chloro-, hydrochloride (1:1)
CID 6602720
Baclofen zwitterion
CID 78422631
4-Chloro-DL-phenylalanine methyl ester hydrochloride
CID 2733277
Arbaclofen Hydrochloride
CID 44601

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride?
The IUPAC name of methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride (CID 138991311) is methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride is COC(=O)C(CN)Cc1ccc(Cl)cc1.Cl.
What is the InChIKey of methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride?
The InChIKey is NIMPSSDGFMLNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2.ClH/c1-15-11(14)9(7-13)6-8-2-4-10(12)5-3-8;/h2-5,9H,6-7,13H2,1H3;1H.
What are the key properties of methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride?
methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride has a molecular weight of 264.15 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(4-chlorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 138991311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).