methyl 3-(3-bromoanilino)-2-methylpropanoate

C11H14BrNO2 — CID 43538528

IUPACmethyl 3-(3-bromoanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-8(11(14)15-2)7-13-10-5-3-4-9(12)6-10/h3-6,8,13H,7H2,1-2H3
InChIKeyMQDUMUFPCQVRAY-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.67
Rot. Bonds4

About methyl 3-(3-bromoanilino)-2-methylpropanoate

methyl 3-(3-bromoanilino)-2-methylpropanoate (PubChem CID 43538528) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 3-(3-bromoanilino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-bromoanilino)-2-methylpropanoate
PubChem CID43538528
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 3-(3-bromoanilino)-2-methylpropanoate
SMILESCOC(=O)C(C)CNc1cccc(Br)c1
InChIInChI=1S/C11H14BrNO2/c1-8(11(14)15-2)7-13-10-5-3-4-9(12)6-10/h3-6,8,13H,7H2,1-2H3
InChIKeyMQDUMUFPCQVRAY-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(3-bromoanilino)-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 3-(3-ethylanilino)-2-methylpropanoate
CID 43538563
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
prop-2-ynyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82534103
methyl (2R)-3-(2-amino-5-bromoanilino)-2-methylpropanoate
CID 129386301
N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide
CID 75499410
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate
CID 46180287
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
methyl 3-(3-chloro-4-methylanilino)-2-methylpropanoate
CID 43538373
1-(3-bromoanilino)-3-propan-2-yloxypropan-2-ol
CID 60898175
methyl 2-(3-bromoanilino)hexanoate
CID 61351760

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-bromoanilino)-2-methylpropanoate?
The IUPAC name of methyl 3-(3-bromoanilino)-2-methylpropanoate (CID 43538528) is methyl 3-(3-bromoanilino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-bromoanilino)-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-bromoanilino)-2-methylpropanoate is COC(=O)C(C)CNc1cccc(Br)c1.
What is the InChIKey of methyl 3-(3-bromoanilino)-2-methylpropanoate?
The InChIKey is MQDUMUFPCQVRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-8(11(14)15-2)7-13-10-5-3-4-9(12)6-10/h3-6,8,13H,7H2,1-2H3.
What are the key properties of methyl 3-(3-bromoanilino)-2-methylpropanoate?
methyl 3-(3-bromoanilino)-2-methylpropanoate has a molecular weight of 272.14 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-bromoanilino)-2-methylpropanoate is sourced from PubChem (CID 43538528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).