methyl 2-(4-chloroanilino)-3-methylpentanoate

C13H18ClNO2 — CID 61319355

IUPACmethyl 2-(4-chloroanilino)-3-methylpentanoate
SMILESCCC(C)C(Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H18ClNO2/c1-4-9(2)12(13(16)17-3)15-11-7-5-10(14)6-8-11/h5-9,12,15H,4H2,1-3H3
InChIKeyRQMBVQCDMFEXIB-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.34
Rot. Bonds5

About methyl 2-(4-chloroanilino)-3-methylpentanoate

methyl 2-(4-chloroanilino)-3-methylpentanoate (PubChem CID 61319355) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is methyl 2-(4-chloroanilino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(4-chloroanilino)-3-methylpentanoate
PubChem CID61319355
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-(4-chloroanilino)-3-methylpentanoate
SMILESCCC(C)C(Nc1ccc(Cl)cc1)C(=O)OC
InChIInChI=1S/C13H18ClNO2/c1-4-9(2)12(13(16)17-3)15-11-7-5-10(14)6-8-11/h5-9,12,15H,4H2,1-3H3
InChIKeyRQMBVQCDMFEXIB-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-chloroanilino)-4-methoxy-3-methylbutanoate
CID 116502045
methyl (2R,3S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylpentanoate
CID 7645627
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
ethyl 2-(4-bromoanilino)-3-methylpentanoate
CID 61319158
methyl 2-(3-methoxyanilino)-3-methylpentanoate
CID 61319353
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 4-chlorobenzoate
CID 18200968
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
2-(4-chloroanilino)-3,5-dimethylhexanoic acid
CID 114200931
(2S)-2-amino-N-(4-chlorophenyl)-3-methylpentanamide
CID 22690865
methyl (2R,3R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9229352
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
methyl 2-[[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-3-methylpentanoate
CID 139616359

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloroanilino)-3-methylpentanoate?
The IUPAC name of methyl 2-(4-chloroanilino)-3-methylpentanoate (CID 61319355) is methyl 2-(4-chloroanilino)-3-methylpentanoate.
What is the SMILES notation for methyl 2-(4-chloroanilino)-3-methylpentanoate?
The canonical SMILES for methyl 2-(4-chloroanilino)-3-methylpentanoate is CCC(C)C(Nc1ccc(Cl)cc1)C(=O)OC.
What is the InChIKey of methyl 2-(4-chloroanilino)-3-methylpentanoate?
The InChIKey is RQMBVQCDMFEXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-4-9(2)12(13(16)17-3)15-11-7-5-10(14)6-8-11/h5-9,12,15H,4H2,1-3H3.
What are the key properties of methyl 2-(4-chloroanilino)-3-methylpentanoate?
methyl 2-(4-chloroanilino)-3-methylpentanoate has a molecular weight of 255.75 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloroanilino)-3-methylpentanoate is sourced from PubChem (CID 61319355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).