(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol

C12H18BrNO — CID 78939147

IUPAC(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
SMILESCCN(CC)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C12H18BrNO/c1-4-14(5-2)12-7-6-10(9(3)15)8-11(12)13/h6-9,15H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyABTXATWBTCQQAH-VIFPVBQESA-N
MW272.19 g/mol
LogP3.35
Rot. Bonds4

About (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol

(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol (PubChem CID 78939147) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
PubChem CID78939147
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
SMILESCCN(CC)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C12H18BrNO/c1-4-14(5-2)12-7-6-10(9(3)15)8-11(12)13/h6-9,15H,4-5H2,1-3H3/t9-/m0/s1
InChIKeyABTXATWBTCQQAH-VIFPVBQESA-N
XLogP3.35
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.35
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

1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259
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
4-(1-aminoethyl)-2-bromo-N,N-diethylaniline
CID 62909492
4-[(1S)-1-aminoethyl]-2-bromo-N,N-diethylaniline
CID 63368146
(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
CID 78940037
(1R)-1-[3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940163
(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
CID 55183358
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186
1-[2-bromo-4-[(1R)-1-hydroxyethyl]-N-methylanilino]propan-2-ol
CID 63371869

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol (CID 78939147) is (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol is CCN(CC)c1ccc([C@H](C)O)cc1Br.
What is the InChIKey of (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol?
The InChIKey is ABTXATWBTCQQAH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18BrNO/c1-4-14(5-2)12-7-6-10(9(3)15)8-11(12)13/h6-9,15H,4-5H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol?
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol has a molecular weight of 272.19 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol is sourced from PubChem (CID 78939147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).