4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol

C13H20BrNO2 — CID 82979584

IUPAC4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol
SMILESCOCCCN(C)C(C)c1cc(Br)ccc1O
InChIInChI=1S/C13H20BrNO2/c1-10(15(2)7-4-8-17-3)12-9-11(14)5-6-13(12)16/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyFCABMGYVYRUSLV-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.18
Rot. Bonds6

About 4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol

4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol (PubChem CID 82979584) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol
PubChem CID82979584
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol
SMILESCOCCCN(C)C(C)c1cc(Br)ccc1O
InChIInChI=1S/C13H20BrNO2/c1-10(15(2)7-4-8-17-3)12-9-11(14)5-6-13(12)16/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyFCABMGYVYRUSLV-UHFFFAOYSA-N
XLogP3.18
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol?
The IUPAC name of 4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol (CID 82979584) is 4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol.
What is the SMILES notation for 4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol?
The canonical SMILES for 4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol is COCCCN(C)C(C)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol?
The InChIKey is FCABMGYVYRUSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-10(15(2)7-4-8-17-3)12-9-11(14)5-6-13(12)16/h5-6,9-10,16H,4,7-8H2,1-3H3.
What are the key properties of 4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol?
4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol has a molecular weight of 302.21 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol is sourced from PubChem (CID 82979584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).