2-(1-aminoethyl)-4-bromo-3-methylphenol

C9H12BrNO — CID 84693263

IUPAC2-(1-aminoethyl)-4-bromo-3-methylphenol
SMILESCc1c(Br)ccc(O)c1C(C)N
InChIInChI=1S/C9H12BrNO/c1-5-7(10)3-4-8(12)9(5)6(2)11/h3-4,6,12H,11H2,1-2H3
InChIKeyRZEZISDZWXIGMG-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.48
Rot. Bonds1

About 2-(1-aminoethyl)-4-bromo-3-methylphenol

2-(1-aminoethyl)-4-bromo-3-methylphenol (PubChem CID 84693263) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 2-(1-aminoethyl)-4-bromo-3-methylphenol.

Molecular Properties

Compound Name2-(1-aminoethyl)-4-bromo-3-methylphenol
PubChem CID84693263
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name2-(1-aminoethyl)-4-bromo-3-methylphenol
SMILESCc1c(Br)ccc(O)c1C(C)N
InChIInChI=1S/C9H12BrNO/c1-5-7(10)3-4-8(12)9(5)6(2)11/h3-4,6,12H,11H2,1-2H3
InChIKeyRZEZISDZWXIGMG-UHFFFAOYSA-N
XLogP2.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminoethyl)-4-bromo-3-fluorophenol
CID 84697321
2-amino-2-(3-bromo-6-hydroxy-2-methylphenyl)acetic acid
CID 84710002
2-(1-aminoethyl)-4-chloro-3-methylphenol
CID 84660349
3-(1-aminoethyl)-5-bromo-2-methoxy-4-methylphenol
CID 117403931
6-amino-2-[(1R)-1-aminoethyl]-3-bromophenol;hydrochloride
CID 171256402
2-[(1R)-1-aminoethyl]-3-bromo-6-fluorophenol
CID 130885199
4-bromo-2-(2-hydroxypropyl)-3-methylphenol
CID 117364048
2-(1-aminoethyl)-3,4-difluorophenol
CID 84654585
4-[(1R)-1-aminoethyl]-2-bromophenol
CID 78938003
4-bromo-2-methylbenzene-1,3-diol
CID 15004925
4-(1-aminoethyl)-2,3-dimethylphenol
CID 82266494
3-(2-aminopropyl)-4-bromobenzene-1,2-diol
CID 117366974

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-4-bromo-3-methylphenol?
The IUPAC name of 2-(1-aminoethyl)-4-bromo-3-methylphenol (CID 84693263) is 2-(1-aminoethyl)-4-bromo-3-methylphenol.
What is the SMILES notation for 2-(1-aminoethyl)-4-bromo-3-methylphenol?
The canonical SMILES for 2-(1-aminoethyl)-4-bromo-3-methylphenol is Cc1c(Br)ccc(O)c1C(C)N.
What is the InChIKey of 2-(1-aminoethyl)-4-bromo-3-methylphenol?
The InChIKey is RZEZISDZWXIGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-5-7(10)3-4-8(12)9(5)6(2)11/h3-4,6,12H,11H2,1-2H3.
What are the key properties of 2-(1-aminoethyl)-4-bromo-3-methylphenol?
2-(1-aminoethyl)-4-bromo-3-methylphenol has a molecular weight of 230.10 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-4-bromo-3-methylphenol is sourced from PubChem (CID 84693263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).