methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride

C10H13Cl2NO2 — CID 170913859

IUPACmethyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride
SMILESCOC(=O)CNCc1cccc(Cl)c1.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-14-10(13)7-12-6-8-3-2-4-9(11)5-8;/h2-5,12H,6-7H2,1H3;1H
InChIKeyXLIMRXVNKLJXRD-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.02
Rot. Bonds4

About methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride

methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride (PubChem CID 170913859) has the molecular formula C10H13Cl2NO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride
PubChem CID170913859
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12 g/mol
Exact Mass249.03
IUPAC Namemethyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride
SMILESCOC(=O)CNCc1cccc(Cl)c1.Cl
InChIInChI=1S/C10H12ClNO2.ClH/c1-14-10(13)7-12-6-8-3-2-4-9(11)5-8;/h2-5,12H,6-7H2,1H3;1H
InChIKeyXLIMRXVNKLJXRD-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride?
The IUPAC name of methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride (CID 170913859) is methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride is COC(=O)CNCc1cccc(Cl)c1.Cl.
What is the InChIKey of methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride?
The InChIKey is XLIMRXVNKLJXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)7-12-6-8-3-2-4-9(11)5-8;/h2-5,12H,6-7H2,1H3;1H.
What are the key properties of methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride?
methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride has a molecular weight of 250.12 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chlorophenyl)methylamino]acetate;hydrochloride is sourced from PubChem (CID 170913859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).