methyl 3-(2-chloro-4-methylanilino)butanoate

C12H16ClNO2 — CID 43536831

IUPACmethyl 3-(2-chloro-4-methylanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(C)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-8-4-5-11(10(13)6-8)14-9(2)7-12(15)16-3/h4-6,9,14H,7H2,1-3H3
InChIKeyBGLRSHODHDHKEJ-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.01
Rot. Bonds4

About methyl 3-(2-chloro-4-methylanilino)butanoate

methyl 3-(2-chloro-4-methylanilino)butanoate (PubChem CID 43536831) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-methylanilino)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-methylanilino)butanoate
PubChem CID43536831
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Namemethyl 3-(2-chloro-4-methylanilino)butanoate
SMILESCOC(=O)CC(C)Nc1ccc(C)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-8-4-5-11(10(13)6-8)14-9(2)7-12(15)16-3/h4-6,9,14H,7H2,1-3H3
InChIKeyBGLRSHODHDHKEJ-UHFFFAOYSA-N
XLogP3.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-chloro-4-methylanilino)-N-methylbutanamide
CID 115929890
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
methyl 3-(2-methoxy-5-methylanilino)butanoate
CID 43536710
methyl 3-(3-chloro-2-methylanilino)butanoate
CID 43536622
N-butan-2-yl-2-chloro-4-methylaniline
CID 43122565
methyl 3-(4-methoxy-2-methylanilino)butanoate
CID 62873162
2-chloro-4-methyl-N-propan-2-ylaniline
CID 28876969
2-(2-chloro-4-methylanilino)-N-methylpropanamide
CID 43085457
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
1-(2-chloro-4-methylphenyl)-3-(1-methoxypropan-2-yl)urea
CID 51074651
methyl 3-(3-bromo-5-methylanilino)butanoate
CID 104938397
methyl 3-(2,3-dimethylanilino)butanoate
CID 43536788

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-methylanilino)butanoate?
The IUPAC name of methyl 3-(2-chloro-4-methylanilino)butanoate (CID 43536831) is methyl 3-(2-chloro-4-methylanilino)butanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-methylanilino)butanoate?
The canonical SMILES for methyl 3-(2-chloro-4-methylanilino)butanoate is COC(=O)CC(C)Nc1ccc(C)cc1Cl.
What is the InChIKey of methyl 3-(2-chloro-4-methylanilino)butanoate?
The InChIKey is BGLRSHODHDHKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8-4-5-11(10(13)6-8)14-9(2)7-12(15)16-3/h4-6,9,14H,7H2,1-3H3.
What are the key properties of methyl 3-(2-chloro-4-methylanilino)butanoate?
methyl 3-(2-chloro-4-methylanilino)butanoate has a molecular weight of 241.72 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-methylanilino)butanoate is sourced from PubChem (CID 43536831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).