3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol

C13H20BrNO2 — CID 113293890

IUPAC3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCCOc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-13(2,10-16)9-15-7-8-17-12-5-3-11(14)4-6-12/h3-6,15-16H,7-10H2,1-2H3
InChIKeyIMLLVYFNJXFPNX-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.44
Rot. Bonds7

About 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol

3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol (PubChem CID 113293890) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol
PubChem CID113293890
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNCCOc1ccc(Br)cc1
InChIInChI=1S/C13H20BrNO2/c1-13(2,10-16)9-15-7-8-17-12-5-3-11(14)4-6-12/h3-6,15-16H,7-10H2,1-2H3
InChIKeyIMLLVYFNJXFPNX-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol
CID 115359902
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
2-[2-(4-bromophenoxy)ethylamino]-2-phenylpropan-1-ol
CID 115619649
N-[2-(4-bromophenoxy)ethyl]-3-methylpentan-3-amine
CID 106328670
3-[[2-(4-bromophenyl)-2-methylpropyl]amino]-2,2-dimethylpropan-1-ol
CID 115135576
N-[2-[4-(4-bromophenyl)phenoxy]ethyl]prop-2-en-1-amine
CID 63516544
2-[2-(4-bromophenoxy)ethylamino]acetic acid
CID 43466024
2,2-difluoro-3-[2-(4-methoxyphenoxy)ethylamino]propan-1-ol
CID 106176853
3-(4-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414174
5-[2-(4-bromophenoxy)ethylamino]-2-methylpentan-1-ol
CID 106160128
2-[2-(4-bromophenoxy)ethyl-methylamino]-2-methylpropan-1-ol
CID 115637871
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
CID 113236178

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol (CID 113293890) is 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNCCOc1ccc(Br)cc1.
What is the InChIKey of 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol?
The InChIKey is IMLLVYFNJXFPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-13(2,10-16)9-15-7-8-17-12-5-3-11(14)4-6-12/h3-6,15-16H,7-10H2,1-2H3.
What are the key properties of 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol?
3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol has a molecular weight of 302.21 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenoxy)ethylamino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 113293890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).