methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate

C11H15ClN2O2 — CID 115554656

IUPACmethyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
SMILESCOC(=O)CCNc1cc(Cl)c(N)cc1C
InChIInChI=1S/C11H15ClN2O2/c1-7-5-9(13)8(12)6-10(7)14-4-3-11(15)16-2/h5-6,14H,3-4,13H2,1-2H3
InChIKeyNRMZFQNHYVDIMQ-UHFFFAOYSA-N
MW242.71 g/mol
LogP2.21
Rot. Bonds4

About methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate

methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate (PubChem CID 115554656) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
PubChem CID115554656
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Namemethyl 3-(4-amino-5-chloro-2-methylanilino)propanoate
SMILESCOC(=O)CCNc1cc(Cl)c(N)cc1C
InChIInChI=1S/C11H15ClN2O2/c1-7-5-9(13)8(12)6-10(7)14-4-3-11(15)16-2/h5-6,14H,3-4,13H2,1-2H3
InChIKeyNRMZFQNHYVDIMQ-UHFFFAOYSA-N
XLogP2.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2,5-dimethylanilino)propanoate
CID 12999019
methyl 3-(4-amino-2,6-dichloroanilino)propanoate
CID 106890049
2-chloro-5-methyl-4-N-(3-methylbutyl)benzene-1,4-diamine
CID 115554438
2-chloro-5-methyl-4-N-(2-propan-2-yloxyethyl)benzene-1,4-diamine
CID 104758729
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
methyl 3-(3-amino-4-methylanilino)propanoate
CID 62911969
methyl 3-(2-amino-4,5-dimethoxyanilino)propanoate
CID 83001699
2-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-5-methylbenzene-1,4-diamine
CID 106259814
ethyl 3-[(4-amino-5-chloro-2-methylphenyl)sulfamoyl]propanoate
CID 104667743
2-chloro-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,4-diamine
CID 115554980
4-N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-5-methylbenzene-1,4-diamine
CID 114133149
2-chloro-4-N-[2-[2-(dimethylamino)ethoxy]ethyl]-5-methylbenzene-1,4-diamine
CID 114126977

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate?
The IUPAC name of methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate (CID 115554656) is methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate.
What is the SMILES notation for methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate?
The canonical SMILES for methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate is COC(=O)CCNc1cc(Cl)c(N)cc1C.
What is the InChIKey of methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate?
The InChIKey is NRMZFQNHYVDIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-7-5-9(13)8(12)6-10(7)14-4-3-11(15)16-2/h5-6,14H,3-4,13H2,1-2H3.
What are the key properties of methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate?
methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate has a molecular weight of 242.71 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-5-chloro-2-methylanilino)propanoate is sourced from PubChem (CID 115554656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).