methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride

C12H17BrClNO2 — CID 112756564

IUPACmethyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)NCc1ccccc1Br.Cl
InChIInChI=1S/C12H16BrNO2.ClH/c1-12(2,11(15)16-3)14-8-9-6-4-5-7-10(9)13;/h4-7,14H,8H2,1-3H3;1H
InChIKeyTXCHYUQOJLWUHM-UHFFFAOYSA-N
MW322.63 g/mol
LogP2.91
Rot. Bonds4

About methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride

methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride (PubChem CID 112756564) has the molecular formula C12H17BrClNO2 and a molecular weight of 322.63 g/mol. Its IUPAC name is methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride
PubChem CID112756564
Molecular FormulaC12H17BrClNO2
Molecular Weight322.63 g/mol
Exact Mass321.01
IUPAC Namemethyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)NCc1ccccc1Br.Cl
InChIInChI=1S/C12H16BrNO2.ClH/c1-12(2,11(15)16-3)14-8-9-6-4-5-7-10(9)13;/h4-7,14H,8H2,1-3H3;1H
InChIKeyTXCHYUQOJLWUHM-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.63
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride?
The IUPAC name of methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride (CID 112756564) is methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride.
What is the SMILES notation for methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride?
The canonical SMILES for methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride is COC(=O)C(C)(C)NCc1ccccc1Br.Cl.
What is the InChIKey of methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride?
The InChIKey is TXCHYUQOJLWUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2.ClH/c1-12(2,11(15)16-3)14-8-9-6-4-5-7-10(9)13;/h4-7,14H,8H2,1-3H3;1H.
What are the key properties of methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride?
methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride has a molecular weight of 322.63 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 112756564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).