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

C12H17ClN2O2 — CID 104834363

IUPACmethyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1cccc(Cl)c1N)C(C)C
InChIInChI=1S/C12H17ClN2O2/c1-7(2)11(12(16)17-3)15-9-6-4-5-8(13)10(9)14/h4-7,11,15H,14H2,1-3H3
InChIKeyMILDYTMGKPTWSH-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.53
Rot. Bonds4

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

methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate (PubChem CID 104834363) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate
PubChem CID104834363
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Namemethyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1cccc(Cl)c1N)C(C)C
InChIInChI=1S/C12H17ClN2O2/c1-7(2)11(12(16)17-3)15-9-6-4-5-8(13)10(9)14/h4-7,11,15H,14H2,1-3H3
InChIKeyMILDYTMGKPTWSH-UHFFFAOYSA-N
XLogP2.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.53
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)propanoate
CID 104834283
methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3702816
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
CID 62083904
1-N-butan-2-yl-3-chlorobenzene-1,2-diamine
CID 104833933
methyl (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
methyl 3-methyl-2-[[6-(methylamino)-2-pyridinyl]amino]butanoate
CID 80811711
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-pentan-2-ylbenzene-1,2-diamine
CID 104833946
2-(2-chloroanilino)-4-methoxy-3-methylbutanamide
CID 116501929
3-chloro-1-N-(1-ethoxypropan-2-yl)benzene-1,2-diamine
CID 104834375
methyl 2-[3-(ethylamino)-2-nitroanilino]-3-methylbutanoate
CID 80791120

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate?
The IUPAC name of methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate (CID 104834363) is methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate is COC(=O)C(Nc1cccc(Cl)c1N)C(C)C.
What is the InChIKey of methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate?
The InChIKey is MILDYTMGKPTWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-7(2)11(12(16)17-3)15-9-6-4-5-8(13)10(9)14/h4-7,11,15H,14H2,1-3H3.
What are the key properties of methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate?
methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate has a molecular weight of 256.73 g/mol, XLogP of 2.53, 4 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)-3-methylbutanoate is sourced from PubChem (CID 104834363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).