1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol

C16H26BrNO — CID 63541259

IUPAC1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
SMILESCCC(CC)CN(CC)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C16H26BrNO/c1-5-13(6-2)11-18(7-3)16-9-8-14(12(4)19)10-15(16)17/h8-10,12-13,19H,5-7,11H2,1-4H3
InChIKeyGVOLYVZAVGOZSV-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.76
Rot. Bonds7

About 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol

1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol (PubChem CID 63541259) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
PubChem CID63541259
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
SMILESCCC(CC)CN(CC)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C16H26BrNO/c1-5-13(6-2)11-18(7-3)16-9-8-14(12(4)19)10-15(16)17/h8-10,12-13,19H,5-7,11H2,1-4H3
InChIKeyGVOLYVZAVGOZSV-UHFFFAOYSA-N
XLogP4.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
(1R)-1-[3-chloro-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63540939
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
CID 62909702
2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940265
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
(1R)-1-[3-bromo-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanol
CID 79483552
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzenecarbothioamide
CID 82804039
4-[(1S)-1-aminoethyl]-2-bromo-N-ethyl-N-(2-methylbutyl)aniline
CID 79477246
3-bromo-4-[ethyl(2-ethylbutyl)amino]benzaldehyde
CID 114062178
4-(1-aminoethyl)-2-bromo-N-ethyl-N-(2-methylbutyl)aniline
CID 79476860
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869
(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
CID 78940037

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol (CID 63541259) is 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol is CCC(CC)CN(CC)c1ccc(C(C)O)cc1Br.
What is the InChIKey of 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol?
The InChIKey is GVOLYVZAVGOZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-5-13(6-2)11-18(7-3)16-9-8-14(12(4)19)10-15(16)17/h8-10,12-13,19H,5-7,11H2,1-4H3.
What are the key properties of 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol?
1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol has a molecular weight of 328.29 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol is sourced from PubChem (CID 63541259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).