methyl 2-(2-amino-3-chloroanilino)propanoate

C10H13ClN2O2 — CID 104834283

IUPACmethyl 2-(2-amino-3-chloroanilino)propanoate
SMILESCOC(=O)C(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C10H13ClN2O2/c1-6(10(14)15-2)13-8-5-3-4-7(11)9(8)12/h3-6,13H,12H2,1-2H3
InChIKeyWJDOKRBBLLPSFS-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.90
Rot. Bonds3

About methyl 2-(2-amino-3-chloroanilino)propanoate

methyl 2-(2-amino-3-chloroanilino)propanoate (PubChem CID 104834283) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is methyl 2-(2-amino-3-chloroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-3-chloroanilino)propanoate
PubChem CID104834283
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Namemethyl 2-(2-amino-3-chloroanilino)propanoate
SMILESCOC(=O)C(C)Nc1cccc(Cl)c1N
InChIInChI=1S/C10H13ClN2O2/c1-6(10(14)15-2)13-8-5-3-4-7(11)9(8)12/h3-6,13H,12H2,1-2H3
InChIKeyWJDOKRBBLLPSFS-UHFFFAOYSA-N
XLogP1.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.90
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 2-(2-amino-3-chloroanilino)-3-methylbutanoate
CID 104834363
methyl 2-(2-amino-6-chloroanilino)propanoate
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1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
CID 104833933
methyl (2S)-2-[(2-chlorophenyl)carbamoylamino]propanoate
CID 940051
methyl 2-[(3-chloro-2-pyridinyl)amino]propanoate
CID 43515165
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084
3-chloro-1-N-pentan-2-ylbenzene-1,2-diamine
CID 104833946
methyl 2-(2-phenylanilino)propanoate
CID 54941069
3-chloro-1-N-(3-ethylpentan-2-yl)benzene-1,2-diamine
CID 104834569
3-chloro-1-N-(5-methylhexan-2-yl)benzene-1,2-diamine
CID 104834574
3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
CID 104834375
methyl 2-(4-chloro-2-methylanilino)propanoate
CID 60666871

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-3-chloroanilino)propanoate?
The IUPAC name of methyl 2-(2-amino-3-chloroanilino)propanoate (CID 104834283) is methyl 2-(2-amino-3-chloroanilino)propanoate.
What is the SMILES notation for methyl 2-(2-amino-3-chloroanilino)propanoate?
The canonical SMILES for methyl 2-(2-amino-3-chloroanilino)propanoate is COC(=O)C(C)Nc1cccc(Cl)c1N.
What is the InChIKey of methyl 2-(2-amino-3-chloroanilino)propanoate?
The InChIKey is WJDOKRBBLLPSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-6(10(14)15-2)13-8-5-3-4-7(11)9(8)12/h3-6,13H,12H2,1-2H3.
What are the key properties of methyl 2-(2-amino-3-chloroanilino)propanoate?
methyl 2-(2-amino-3-chloroanilino)propanoate has a molecular weight of 228.68 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-3-chloroanilino)propanoate is sourced from PubChem (CID 104834283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).