methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate

C17H18ClNO2 — CID 60993351

IUPACmethyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
SMILESCOC(=O)C(C)(Nc1cccc(C)c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO2/c1-12-5-4-6-15(11-12)19-17(2,16(20)21-3)13-7-9-14(18)10-8-13/h4-11,19H,1-3H3
InChIKeyIKJNVTYSXAFCAF-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.15
Rot. Bonds4

About methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate

methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate (PubChem CID 60993351) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
PubChem CID60993351
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Namemethyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
SMILESCOC(=O)C(C)(Nc1cccc(C)c1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO2/c1-12-5-4-6-15(11-12)19-17(2,16(20)21-3)13-7-9-14(18)10-8-13/h4-11,19H,1-3H3
InChIKeyIKJNVTYSXAFCAF-UHFFFAOYSA-N
XLogP4.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
CID 60994076
methyl 2-(3-methylanilino)-2-pyridin-4-ylpropanoate
CID 60994077
methyl 2-(3-chloroanilino)-2-phenylpropanoate
CID 60991426
methyl 2-anilino-2-(3-chloro-4-fluorophenyl)propanoate
CID 60990687
methyl 2-(4-bromophenyl)-2-(3-fluoroanilino)propanoate
CID 60993042
2-(3-chloroanilino)-2-(4-chlorophenyl)propanamide
CID 60996711
2-(3,4-dimethylphenyl)-2-(3-methylanilino)propanoic acid
CID 60993781
methyl 2-anilino-2-(3-bromo-4-fluorophenyl)propanoate
CID 62913154
2-(3,4-difluorophenyl)-2-(3-methylanilino)propanamide
CID 60996874
methyl 2-(3-methylanilino)-2-pyridin-2-ylpropanoate
CID 60993352
methyl 2-(2-bromophenyl)-2-(3-chloroanilino)propanoate
CID 60990617
methyl 2-(3-bromoanilino)-2-(3-fluorophenyl)propanoate
CID 60993281

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate (CID 60993351) is methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate is COC(=O)C(C)(Nc1cccc(C)c1)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate?
The InChIKey is IKJNVTYSXAFCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-12-5-4-6-15(11-12)19-17(2,16(20)21-3)13-7-9-14(18)10-8-13/h4-11,19H,1-3H3.
What are the key properties of methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate?
methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate has a molecular weight of 303.79 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate is sourced from PubChem (CID 60993351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).