3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol

C13H20BrNO2 — CID 113484809

IUPAC3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCCOc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-10(9-16)11(2)15-6-7-17-13-5-3-4-12(14)8-13/h3-5,8,10-11,15-16H,6-7,9H2,1-2H3
InChIKeyLIUIZLONGSXKSJ-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.43
Rot. Bonds7

About 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol

3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol (PubChem CID 113484809) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol
PubChem CID113484809
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NCCOc1cccc(Br)c1
InChIInChI=1S/C13H20BrNO2/c1-10(9-16)11(2)15-6-7-17-13-5-3-4-12(14)8-13/h3-5,8,10-11,15-16H,6-7,9H2,1-2H3
InChIKeyLIUIZLONGSXKSJ-UHFFFAOYSA-N
XLogP2.43
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279
3-(3-bromophenoxy)-N-propan-2-ylpropan-1-amine
CID 29015667
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
N-[2-(3-bromophenoxy)ethyl]-1-phenylpropan-2-amine
CID 63011429
3-[2-(3-bromophenoxy)ethylamino]propane-1,2-diol
CID 66169524
N-[2-(3-bromophenoxy)ethyl]-1-pyridin-2-ylethanamine
CID 60694300
1-[2-(3-bromophenoxy)ethyl]-3-propan-2-ylurea
CID 47329489
(1S)-N-[2-(3-bromophenoxy)ethyl]-1-(2-chlorophenyl)ethanamine
CID 81378313
2-(3-bromophenoxy)-N-(dicyclopropylmethyl)ethanamine
CID 55024241
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine
CID 79101261
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol?
The IUPAC name of 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol (CID 113484809) is 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol is CC(CO)C(C)NCCOc1cccc(Br)c1.
What is the InChIKey of 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol?
The InChIKey is LIUIZLONGSXKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-10(9-16)11(2)15-6-7-17-13-5-3-4-12(14)8-13/h3-5,8,10-11,15-16H,6-7,9H2,1-2H3.
What are the key properties of 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol?
3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenoxy)ethylamino]-2-methylbutan-1-ol is sourced from PubChem (CID 113484809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).