4-bromo-2-(ethylaminomethyl)phenol

C9H12BrNO — CID 22622505

IUPAC4-bromo-2-(ethylaminomethyl)phenol
SMILESCCNCc1cc(Br)ccc1O
InChIInChI=1S/C9H12BrNO/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6H2,1H3
InChIKeyIHDCKEKALDGXGZ-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.26
Rot. Bonds3

About 4-bromo-2-(ethylaminomethyl)phenol

4-bromo-2-(ethylaminomethyl)phenol (PubChem CID 22622505) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 4-bromo-2-(ethylaminomethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-(ethylaminomethyl)phenol
PubChem CID22622505
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name4-bromo-2-(ethylaminomethyl)phenol
SMILESCCNCc1cc(Br)ccc1O
InChIInChI=1S/C9H12BrNO/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6H2,1H3
InChIKeyIHDCKEKALDGXGZ-UHFFFAOYSA-N
XLogP2.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(ethylaminomethyl)phenol?
The IUPAC name of 4-bromo-2-(ethylaminomethyl)phenol (CID 22622505) is 4-bromo-2-(ethylaminomethyl)phenol.
What is the SMILES notation for 4-bromo-2-(ethylaminomethyl)phenol?
The canonical SMILES for 4-bromo-2-(ethylaminomethyl)phenol is CCNCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-(ethylaminomethyl)phenol?
The InChIKey is IHDCKEKALDGXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6H2,1H3.
What are the key properties of 4-bromo-2-(ethylaminomethyl)phenol?
4-bromo-2-(ethylaminomethyl)phenol has a molecular weight of 230.10 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(ethylaminomethyl)phenol is sourced from PubChem (CID 22622505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).