1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol

C13H20BrNO2 — CID 82971014

IUPAC1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol
SMILESCOCCCN(C)c1cc(Br)ccc1C(C)O
InChIInChI=1S/C13H20BrNO2/c1-10(16)12-6-5-11(14)9-13(12)15(2)7-4-8-17-3/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyUPEPSCYTWFJLJA-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.98
Rot. Bonds6

About 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol

1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol (PubChem CID 82971014) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol
PubChem CID82971014
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol
SMILESCOCCCN(C)c1cc(Br)ccc1C(C)O
InChIInChI=1S/C13H20BrNO2/c1-10(16)12-6-5-11(14)9-13(12)15(2)7-4-8-17-3/h5-6,9-10,16H,4,7-8H2,1-3H3
InChIKeyUPEPSCYTWFJLJA-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[1-(ethylamino)ethyl]-N-(3-methoxypropyl)-N-methylaniline
CID 82967945
1-[4-bromo-2-[methyl(2-methylsulfonylethyl)amino]phenyl]ethanol
CID 82971235
4-bromo-2-[1-[3-methoxypropyl(methyl)amino]ethyl]phenol
CID 82979584
(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol
CID 55184861
1-[4-bromo-2-[(4-bromothiophen-2-yl)methyl-methylamino]phenyl]ethanol
CID 82969604
2-(1-aminoethyl)-4-bromo-N-(2-methoxyethyl)-N-methylaniline
CID 82971357
1-[4-bromo-2-[methyl(4-methylpentan-2-yl)amino]phenyl]ethanol
CID 82971146
2-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]-N-(2-methoxyethyl)acetamide
CID 82970493
1-[2-[3-methoxypropyl(methyl)amino]phenyl]propan-1-ol
CID 112678949
1-[5-bromo-2-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 82969825
5-bromo-N-(2-methoxyethyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 55146082
1-(4-bromo-2-methylphenyl)-4-methoxybutan-1-ol
CID 115839496

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol?
The IUPAC name of 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol (CID 82971014) is 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol is COCCCN(C)c1cc(Br)ccc1C(C)O.
What is the InChIKey of 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol?
The InChIKey is UPEPSCYTWFJLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-10(16)12-6-5-11(14)9-13(12)15(2)7-4-8-17-3/h5-6,9-10,16H,4,7-8H2,1-3H3.
What are the key properties of 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol?
1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol has a molecular weight of 302.21 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[3-methoxypropyl(methyl)amino]phenyl]ethanol is sourced from PubChem (CID 82971014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).