methyl 3-(3-amino-4-bromophenyl)propanoate

C10H12BrNO2 — CID 84709341

IUPACmethyl 3-(3-amino-4-bromophenyl)propanoate
SMILESCOC(=O)CCc1ccc(Br)c(N)c1
InChIInChI=1S/C10H12BrNO2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5,12H2,1H3
InChIKeyKYCZNKQJASQTNY-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.14
Rot. Bonds3

About methyl 3-(3-amino-4-bromophenyl)propanoate

methyl 3-(3-amino-4-bromophenyl)propanoate (PubChem CID 84709341) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 3-(3-amino-4-bromophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-4-bromophenyl)propanoate
PubChem CID84709341
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 3-(3-amino-4-bromophenyl)propanoate
SMILESCOC(=O)CCc1ccc(Br)c(N)c1
InChIInChI=1S/C10H12BrNO2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5,12H2,1H3
InChIKeyKYCZNKQJASQTNY-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.14
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

methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
methyl 3-(3,4-diaminophenyl)propanoate
CID 122514005
methyl 2-[(3-amino-4-bromophenyl)methylsulfonyl]acetate
CID 113335433
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
(E)-3-[2-bromo-5-(3-methoxy-3-oxopropyl)phenyl]prop-2-enoic acid
CID 119015591
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[2-bromo-5-(chloromethyl)phenyl]propanoate
CID 131612405
methyl 3-[2-bromo-5-(fluoromethyl)phenyl]propanoate
CID 134634520
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
methyl 4-[(3-amino-4-bromobenzoyl)amino]butanoate
CID 114003913
methyl 3-(3-hydroxy-4-methylphenyl)propanoate
CID 20742465
methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate
CID 165347629

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-4-bromophenyl)propanoate?
The IUPAC name of methyl 3-(3-amino-4-bromophenyl)propanoate (CID 84709341) is methyl 3-(3-amino-4-bromophenyl)propanoate.
What is the SMILES notation for methyl 3-(3-amino-4-bromophenyl)propanoate?
The canonical SMILES for methyl 3-(3-amino-4-bromophenyl)propanoate is COC(=O)CCc1ccc(Br)c(N)c1.
What is the InChIKey of methyl 3-(3-amino-4-bromophenyl)propanoate?
The InChIKey is KYCZNKQJASQTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2,4,6H,3,5,12H2,1H3.
What are the key properties of methyl 3-(3-amino-4-bromophenyl)propanoate?
methyl 3-(3-amino-4-bromophenyl)propanoate has a molecular weight of 258.11 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-4-bromophenyl)propanoate is sourced from PubChem (CID 84709341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).