(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol

C14H20BrNO — CID 78939883

IUPAC(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
SMILESCCC1CCCN1c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C14H20BrNO/c1-3-12-5-4-8-16(12)14-7-6-11(10(2)17)9-13(14)15/h6-7,9-10,12,17H,3-5,8H2,1-2H3/t10-,12?/m0/s1
InChIKeyACXJFMLWXLHLGQ-NUHJPDEHSA-N
MW298.22 g/mol
LogP3.88
Rot. Bonds3

About (1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol

(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol (PubChem CID 78939883) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
PubChem CID78939883
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
SMILESCCC1CCCN1c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C14H20BrNO/c1-3-12-5-4-8-16(12)14-7-6-11(10(2)17)9-13(14)15/h6-7,9-10,12,17H,3-5,8H2,1-2H3/t10-,12?/m0/s1
InChIKeyACXJFMLWXLHLGQ-NUHJPDEHSA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.88
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-(2-propylpiperidin-1-yl)phenyl]ethanol
CID 83056041
(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol
CID 104891570
(1S)-1-[3-bromo-4-(2-ethylpiperidin-1-yl)phenyl]ethanamine
CID 63368268
(1R)-1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]ethanol
CID 55184827
1-[3-bromo-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanol
CID 62912700
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol
CID 104690625
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]piperidine-2-carboxamide
CID 78940404
(1R)-1-[3-bromo-4-(4-propylazepan-1-yl)phenyl]ethanol
CID 78992812
(1R)-1-[2-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 78939880
(1S)-1-[2-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 63370962
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
[3-bromo-4-(2-ethylazepan-1-yl)phenyl]methanamine
CID 104688915

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol (CID 78939883) is (1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol is CCC1CCCN1c1ccc([C@H](C)O)cc1Br.
What is the InChIKey of (1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol?
The InChIKey is ACXJFMLWXLHLGQ-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-3-12-5-4-8-16(12)14-7-6-11(10(2)17)9-13(14)15/h6-7,9-10,12,17H,3-5,8H2,1-2H3/t10-,12?/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol?
(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol has a molecular weight of 298.22 g/mol, XLogP of 3.88, 3 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-(2-ethylpyrrolidin-1-yl)phenyl]ethanol is sourced from PubChem (CID 78939883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).