methyl 2-(2-amino-4-bromophenyl)butanoate

C11H14BrNO2 — CID 143694344

IUPACmethyl 2-(2-amino-4-bromophenyl)butanoate
SMILESCCC(C(=O)OC)c1ccc(Br)cc1N
InChIInChI=1S/C11H14BrNO2/c1-3-8(11(14)15-2)9-5-4-7(12)6-10(9)13/h4-6,8H,3,13H2,1-2H3
InChIKeyZOPPVZCVVCQIGJ-UHFFFAOYSA-N
MW272.14 g/mol
LogP2.70
Rot. Bonds3

About methyl 2-(2-amino-4-bromophenyl)butanoate

methyl 2-(2-amino-4-bromophenyl)butanoate (PubChem CID 143694344) has the molecular formula C11H14BrNO2 and a molecular weight of 272.14 g/mol. Its IUPAC name is methyl 2-(2-amino-4-bromophenyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4-bromophenyl)butanoate
PubChem CID143694344
Molecular FormulaC11H14BrNO2
Molecular Weight272.14 g/mol
Exact Mass271.02
IUPAC Namemethyl 2-(2-amino-4-bromophenyl)butanoate
SMILESCCC(C(=O)OC)c1ccc(Br)cc1N
InChIInChI=1S/C11H14BrNO2/c1-3-8(11(14)15-2)9-5-4-7(12)6-10(9)13/h4-6,8H,3,13H2,1-2H3
InChIKeyZOPPVZCVVCQIGJ-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(2-amino-4-bromophenyl)propanoate
CID 162468929
1-(2-amino-4-bromophenyl)propan-1-ol
CID 105487447
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl (2R)-2-amino-2-(4-bromo-2-chlorophenyl)acetate;hydrochloride
CID 162344269
2-(1-amino-2-methoxyethyl)-5-bromoaniline
CID 130043001
methyl 3-(2-amino-4-bromophenyl)sulfanyl-2-methylpropanoate
CID 61318042
methyl 2-(2-methoxy-3,4-dimethylphenyl)butanoate
CID 103434208
methyl 2-(2-amino-3,5-difluorophenyl)butanoate
CID 106987849
methyl 2-(5-bromo-2-propan-2-ylphenyl)-2-hydroxyacetate
CID 117463058
methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77101595
methyl (2R)-3-(2-amino-5-bromoanilino)-2-methylpropanoate
CID 129386301
5-bromo-2-(2-ethoxypropan-2-yl)aniline
CID 146422454

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4-bromophenyl)butanoate?
The IUPAC name of methyl 2-(2-amino-4-bromophenyl)butanoate (CID 143694344) is methyl 2-(2-amino-4-bromophenyl)butanoate.
What is the SMILES notation for methyl 2-(2-amino-4-bromophenyl)butanoate?
The canonical SMILES for methyl 2-(2-amino-4-bromophenyl)butanoate is CCC(C(=O)OC)c1ccc(Br)cc1N.
What is the InChIKey of methyl 2-(2-amino-4-bromophenyl)butanoate?
The InChIKey is ZOPPVZCVVCQIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2/c1-3-8(11(14)15-2)9-5-4-7(12)6-10(9)13/h4-6,8H,3,13H2,1-2H3.
What are the key properties of methyl 2-(2-amino-4-bromophenyl)butanoate?
methyl 2-(2-amino-4-bromophenyl)butanoate has a molecular weight of 272.14 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4-bromophenyl)butanoate is sourced from PubChem (CID 143694344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).