4-bromo-2-(propylaminomethyl)phenol

C10H14BrNO — CID 50999561

IUPAC4-bromo-2-(propylaminomethyl)phenol
SMILESCCCNCc1cc(Br)ccc1O
InChIInChI=1S/C10H14BrNO/c1-2-5-12-7-8-6-9(11)3-4-10(8)13/h3-4,6,12-13H,2,5,7H2,1H3
InChIKeyBHOOUCPLMCUSLS-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.65
Rot. Bonds4

About 4-bromo-2-(propylaminomethyl)phenol

4-bromo-2-(propylaminomethyl)phenol (PubChem CID 50999561) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 4-bromo-2-(propylaminomethyl)phenol.

Molecular Properties

Compound Name4-bromo-2-(propylaminomethyl)phenol
PubChem CID50999561
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name4-bromo-2-(propylaminomethyl)phenol
SMILESCCCNCc1cc(Br)ccc1O
InChIInChI=1S/C10H14BrNO/c1-2-5-12-7-8-6-9(11)3-4-10(8)13/h3-4,6,12-13H,2,5,7H2,1H3
InChIKeyBHOOUCPLMCUSLS-UHFFFAOYSA-N
XLogP2.65
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(propylaminomethyl)phenol?
The IUPAC name of 4-bromo-2-(propylaminomethyl)phenol (CID 50999561) is 4-bromo-2-(propylaminomethyl)phenol.
What is the SMILES notation for 4-bromo-2-(propylaminomethyl)phenol?
The canonical SMILES for 4-bromo-2-(propylaminomethyl)phenol is CCCNCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-(propylaminomethyl)phenol?
The InChIKey is BHOOUCPLMCUSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-2-5-12-7-8-6-9(11)3-4-10(8)13/h3-4,6,12-13H,2,5,7H2,1H3.
What are the key properties of 4-bromo-2-(propylaminomethyl)phenol?
4-bromo-2-(propylaminomethyl)phenol has a molecular weight of 244.13 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(propylaminomethyl)phenol is sourced from PubChem (CID 50999561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).