3-bromo-2-[3-(methylamino)propyl]phenol

C10H14BrNO — CID 84737240

IUPAC3-bromo-2-[3-(methylamino)propyl]phenol
SMILESCNCCCc1c(O)cccc1Br
InChIInChI=1S/C10H14BrNO/c1-12-7-3-4-8-9(11)5-2-6-10(8)13/h2,5-6,12-13H,3-4,7H2,1H3
InChIKeyQNFCEOBPWYLLAQ-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.31
Rot. Bonds4

About 3-bromo-2-[3-(methylamino)propyl]phenol

3-bromo-2-[3-(methylamino)propyl]phenol (PubChem CID 84737240) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is 3-bromo-2-[3-(methylamino)propyl]phenol.

Molecular Properties

Compound Name3-bromo-2-[3-(methylamino)propyl]phenol
PubChem CID84737240
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC Name3-bromo-2-[3-(methylamino)propyl]phenol
SMILESCNCCCc1c(O)cccc1Br
InChIInChI=1S/C10H14BrNO/c1-12-7-3-4-8-9(11)5-2-6-10(8)13/h2,5-6,12-13H,3-4,7H2,1H3
InChIKeyQNFCEOBPWYLLAQ-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[3-(methylamino)propyl]phenol?
The IUPAC name of 3-bromo-2-[3-(methylamino)propyl]phenol (CID 84737240) is 3-bromo-2-[3-(methylamino)propyl]phenol.
What is the SMILES notation for 3-bromo-2-[3-(methylamino)propyl]phenol?
The canonical SMILES for 3-bromo-2-[3-(methylamino)propyl]phenol is CNCCCc1c(O)cccc1Br.
What is the InChIKey of 3-bromo-2-[3-(methylamino)propyl]phenol?
The InChIKey is QNFCEOBPWYLLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-12-7-3-4-8-9(11)5-2-6-10(8)13/h2,5-6,12-13H,3-4,7H2,1H3.
What are the key properties of 3-bromo-2-[3-(methylamino)propyl]phenol?
3-bromo-2-[3-(methylamino)propyl]phenol has a molecular weight of 244.13 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[3-(methylamino)propyl]phenol is sourced from PubChem (CID 84737240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).