3-amino-3-(3-amino-4-bromophenyl)propanoic acid

C9H11BrN2O2 — CID 117115837

IUPAC3-amino-3-(3-amino-4-bromophenyl)propanoic acid
SMILESNc1cc(C(N)CC(=O)O)ccc1Br
InChIInChI=1S/C9H11BrN2O2/c10-6-2-1-5(3-8(6)12)7(11)4-9(13)14/h1-3,7H,4,11-12H2,(H,13,14)
InChIKeyTXOLEBKVBFGYTL-UHFFFAOYSA-N
MW259.10 g/mol
LogP1.51
Rot. Bonds3

About 3-amino-3-(3-amino-4-bromophenyl)propanoic acid

3-amino-3-(3-amino-4-bromophenyl)propanoic acid (PubChem CID 117115837) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 3-amino-3-(3-amino-4-bromophenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-amino-4-bromophenyl)propanoic acid
PubChem CID117115837
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name3-amino-3-(3-amino-4-bromophenyl)propanoic acid
SMILESNc1cc(C(N)CC(=O)O)ccc1Br
InChIInChI=1S/C9H11BrN2O2/c10-6-2-1-5(3-8(6)12)7(11)4-9(13)14/h1-3,7H,4,11-12H2,(H,13,14)
InChIKeyTXOLEBKVBFGYTL-UHFFFAOYSA-N
XLogP1.51
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
5-[(1S)-1-aminopropyl]-2-bromoaniline
CID 130649492
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(3S)-3-amino-3-naphthalen-2-ylpropanoic acid
CID 7016475
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
CID 7022682
5-[(1R)-1-aminobutyl]-2-bromoaniline
CID 131106140
(3S)-3-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid
CID 131052105
(3R)-3-amino-3-naphthalen-2-ylpropanoic acid;hydrochloride
CID 127263273
(3S)-3-amino-3-[4-(difluoromethyl)phenyl]propanoic acid
CID 79016031
(3R)-3-amino-3-[4-(methylamino)phenyl]propanoic acid
CID 130649436

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-amino-4-bromophenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-amino-4-bromophenyl)propanoic acid (CID 117115837) is 3-amino-3-(3-amino-4-bromophenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-amino-4-bromophenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-amino-4-bromophenyl)propanoic acid is Nc1cc(C(N)CC(=O)O)ccc1Br.
What is the InChIKey of 3-amino-3-(3-amino-4-bromophenyl)propanoic acid?
The InChIKey is TXOLEBKVBFGYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2/c10-6-2-1-5(3-8(6)12)7(11)4-9(13)14/h1-3,7H,4,11-12H2,(H,13,14).
What are the key properties of 3-amino-3-(3-amino-4-bromophenyl)propanoic acid?
3-amino-3-(3-amino-4-bromophenyl)propanoic acid has a molecular weight of 259.10 g/mol, XLogP of 1.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-amino-4-bromophenyl)propanoic acid is sourced from PubChem (CID 117115837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).