methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate

C13H18ClNO2 — CID 54894670

IUPACmethyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate
SMILESCOC(=O)C(NCC(C)C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(2)8-15-12(13(16)17-3)10-5-4-6-11(14)7-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyRAQMDXALNNLJAZ-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.80
Rot. Bonds5

About methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate

methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate (PubChem CID 54894670) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate
PubChem CID54894670
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate
SMILESCOC(=O)C(NCC(C)C)c1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO2/c1-9(2)8-15-12(13(16)17-3)10-5-4-6-11(14)7-10/h4-7,9,12,15H,8H2,1-3H3
InChIKeyRAQMDXALNNLJAZ-UHFFFAOYSA-N
XLogP2.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647161
methyl 2-(tert-butylsulfonylamino)-2-(3-chlorophenyl)acetate
CID 71541213
methyl 2-(2-methylpropylamino)-2-thiophen-3-ylacetate
CID 61002769
2-(3-chlorophenyl)-2-hydrazinylacetic acid
CID 82125968
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
CID 62110684
1-(3-chlorophenyl)ethyl carbamate
CID 121415275
1-(3-chlorophenyl)-2-methoxy-2-oxoethanediazonium
CID 175456753
2-(4-chlorophenyl)-2-(2-methylpropylamino)acetamide
CID 60995659
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
ethyl 2-(3-bromo-4-chlorophenyl)-2-(2-methylpropylamino)acetate
CID 83230878
N-[2-(3-chlorophenyl)propyl]-2-methylpropan-1-amine
CID 66436956
2-acetamido-2-(3-chlorophenyl)acetamide
CID 121264323

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate?
The IUPAC name of methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate (CID 54894670) is methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate?
The canonical SMILES for methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate is COC(=O)C(NCC(C)C)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate?
The InChIKey is RAQMDXALNNLJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-9(2)8-15-12(13(16)17-3)10-5-4-6-11(14)7-10/h4-7,9,12,15H,8H2,1-3H3.
What are the key properties of methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate?
methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate has a molecular weight of 255.75 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)-2-(2-methylpropylamino)acetate is sourced from PubChem (CID 54894670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).