3-(2-aminopropyl)-4-bromobenzene-1,2-diol

C9H12BrNO2 — CID 117366974

IUPAC3-(2-aminopropyl)-4-bromobenzene-1,2-diol
SMILESCC(N)Cc1c(Br)ccc(O)c1O
InChIInChI=1S/C9H12BrNO2/c1-5(11)4-6-7(10)2-3-8(12)9(6)13/h2-3,5,12-13H,4,11H2,1H3
InChIKeyOVNKAOFKKLAPOF-UHFFFAOYSA-N
MW246.10 g/mol
LogP1.75
Rot. Bonds2

About 3-(2-aminopropyl)-4-bromobenzene-1,2-diol

3-(2-aminopropyl)-4-bromobenzene-1,2-diol (PubChem CID 117366974) has the molecular formula C9H12BrNO2 and a molecular weight of 246.10 g/mol. Its IUPAC name is 3-(2-aminopropyl)-4-bromobenzene-1,2-diol.

Molecular Properties

Compound Name3-(2-aminopropyl)-4-bromobenzene-1,2-diol
PubChem CID117366974
Molecular FormulaC9H12BrNO2
Molecular Weight246.10 g/mol
Exact Mass245.01
IUPAC Name3-(2-aminopropyl)-4-bromobenzene-1,2-diol
SMILESCC(N)Cc1c(Br)ccc(O)c1O
InChIInChI=1S/C9H12BrNO2/c1-5(11)4-6-7(10)2-3-8(12)9(6)13/h2-3,5,12-13H,4,11H2,1H3
InChIKeyOVNKAOFKKLAPOF-UHFFFAOYSA-N
XLogP1.75
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminopropyl)-3-bromo-6-methylphenol
CID 117361743
2-amino-3-(6-bromo-2,3-dihydroxyphenyl)propanoic acid
CID 117441558
2-(2-aminopropyl)-4-bromo-3,6-dimethylphenol
CID 117398502
3-bromo-2-(2-methylpropyl)-6-phosphanylphenol
CID 143486560
2-(2-aminopropyl)-4-chloro-3-methylphenol
CID 117288922
4-bromo-3-[(methoxyamino)methyl]benzene-1,2-diol
CID 117372654
4-(2-aminopropyl)-2-bromo-3-fluorophenol
CID 117372695
(2S)-1-(2-bromo-6-methoxyphenyl)propan-2-amine
CID 130691963
3-[(2R)-2-aminopropyl]-2-bromophenol
CID 130742864
4-bromo-2-(2-hydroxypropyl)-3-methylphenol
CID 117364048
4-(2-aminopropyl)-3-bromo-5-fluoro-2-methoxyphenol
CID 117445537
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropyl)-4-bromobenzene-1,2-diol?
The IUPAC name of 3-(2-aminopropyl)-4-bromobenzene-1,2-diol (CID 117366974) is 3-(2-aminopropyl)-4-bromobenzene-1,2-diol.
What is the SMILES notation for 3-(2-aminopropyl)-4-bromobenzene-1,2-diol?
The canonical SMILES for 3-(2-aminopropyl)-4-bromobenzene-1,2-diol is CC(N)Cc1c(Br)ccc(O)c1O.
What is the InChIKey of 3-(2-aminopropyl)-4-bromobenzene-1,2-diol?
The InChIKey is OVNKAOFKKLAPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2/c1-5(11)4-6-7(10)2-3-8(12)9(6)13/h2-3,5,12-13H,4,11H2,1H3.
What are the key properties of 3-(2-aminopropyl)-4-bromobenzene-1,2-diol?
3-(2-aminopropyl)-4-bromobenzene-1,2-diol has a molecular weight of 246.10 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropyl)-4-bromobenzene-1,2-diol is sourced from PubChem (CID 117366974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).