methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate

C14H17ClN2O2 — CID 55078801

IUPACmethyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1ccc(Cl)cc1C#N)C(=O)OC
InChIInChI=1S/C14H17ClN2O2/c1-4-7-14(2,13(18)19-3)17-12-6-5-11(15)8-10(12)9-16/h5-6,8,17H,4,7H2,1-3H3
InChIKeyMYJXGSRMSSGXMK-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.36
Rot. Bonds5

About methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate

methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate (PubChem CID 55078801) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate
PubChem CID55078801
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Namemethyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate
SMILESCCCC(C)(Nc1ccc(Cl)cc1C#N)C(=O)OC
InChIInChI=1S/C14H17ClN2O2/c1-4-7-14(2,13(18)19-3)17-12-6-5-11(15)8-10(12)9-16/h5-6,8,17H,4,7H2,1-3H3
InChIKeyMYJXGSRMSSGXMK-UHFFFAOYSA-N
XLogP3.36
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096695
methyl 2-methyl-2-(2-methyl-4-nitroanilino)pentanoate
CID 62004558
methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
CID 62099894
methyl 2-[(2,4-dichlorobenzoyl)amino]-2-methylpentanoate
CID 43423938
5-chloro-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 62494859
2-(4-chloro-2-cyanoanilino)ethyl carbamate
CID 83209624
3-(4-chloro-2-cyanoanilino)-N,2,2-trimethylpropanamide
CID 103823237
2-(4-chloro-2-cyanoanilino)-N,N-dimethylacetamide
CID 62492640
2-(4-chloro-2-cyanoanilino)-N-ethylpropanamide
CID 62494182
1-chloro-3-methylbenzene;methyl 2-acetamido-2-methylpentanoate
CID 174325893
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
2-[(2-amino-2-ethylbutyl)amino]-5-chlorobenzonitrile
CID 115306119

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate?
The IUPAC name of methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate (CID 55078801) is methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate.
What is the SMILES notation for methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate?
The canonical SMILES for methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate is CCCC(C)(Nc1ccc(Cl)cc1C#N)C(=O)OC.
What is the InChIKey of methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate?
The InChIKey is MYJXGSRMSSGXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-4-7-14(2,13(18)19-3)17-12-6-5-11(15)8-10(12)9-16/h5-6,8,17H,4,7H2,1-3H3.
What are the key properties of methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate?
methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate has a molecular weight of 280.76 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-2-cyanoanilino)-2-methylpentanoate is sourced from PubChem (CID 55078801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).