1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol

C13H16BrNO — CID 82970518

IUPAC1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol
SMILESC#CCN(CC)c1ccc(Br)cc1C(C)O
InChIInChI=1S/C13H16BrNO/c1-4-8-15(5-2)13-7-6-11(14)9-12(13)10(3)16/h1,6-7,9-10,16H,5,8H2,2-3H3
InChIKeyBVQRUJFDNHBTKY-UHFFFAOYSA-N
MW282.18 g/mol
LogP2.96
Rot. Bonds4

About 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol

1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol (PubChem CID 82970518) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol
PubChem CID82970518
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol
SMILESC#CCN(CC)c1ccc(Br)cc1C(C)O
InChIInChI=1S/C13H16BrNO/c1-4-8-15(5-2)13-7-6-11(14)9-12(13)10(3)16/h1,6-7,9-10,16H,5,8H2,2-3H3
InChIKeyBVQRUJFDNHBTKY-UHFFFAOYSA-N
XLogP2.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
3-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]propanenitrile
CID 82970933
1-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]-2-methylpropan-2-ol
CID 82970441
1-[5-bromo-2-[2-methoxyethyl(prop-2-enyl)amino]phenyl]ethanol
CID 103339600
1-[5-bromo-2-[propyl(prop-2-ynyl)amino]phenyl]ethanone
CID 82967230
2-[5-bromo-N-ethyl-2-(1-hydroxyethyl)anilino]-N-methylacetamide
CID 82969371
4-bromo-N-ethyl-2-[1-(ethylamino)ethyl]-N-(2-methylpropyl)aniline
CID 82972419
1-[5-bromo-2-[(3-fluorophenyl)methyl-methylamino]phenyl]ethanol
CID 82970103
1-[5-bromo-2-[methyl(1-thiophen-2-ylpropan-2-yl)amino]phenyl]ethanol
CID 82970659
4-bromo-N-ethyl-2-[1-(methylamino)ethyl]-N-(2,2,2-trifluoroethyl)aniline
CID 82968573
3-(4-bromo-2-methyl-N-prop-2-ynylanilino)propanoic acid
CID 82320279
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol (CID 82970518) is 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol is C#CCN(CC)c1ccc(Br)cc1C(C)O.
What is the InChIKey of 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol?
The InChIKey is BVQRUJFDNHBTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-4-8-15(5-2)13-7-6-11(14)9-12(13)10(3)16/h1,6-7,9-10,16H,5,8H2,2-3H3.
What are the key properties of 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol?
1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol has a molecular weight of 282.18 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[ethyl(prop-2-ynyl)amino]phenyl]ethanol is sourced from PubChem (CID 82970518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).