(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol

C15H22BrNO2 — CID 104891570

IUPAC(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCCCCC2CO)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(19)12-6-7-15(14(16)9-12)17-8-4-2-3-5-13(17)10-18/h6-7,9,11,13,18-19H,2-5,8,10H2,1H3/t11-,13?/m1/s1
InChIKeyBKYWKYIAOUICJK-JTDNENJMSA-N
MW328.25 g/mol
LogP3.24
Rot. Bonds3

About (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol

(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol (PubChem CID 104891570) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol
PubChem CID104891570
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCCCCC2CO)c(Br)c1
InChIInChI=1S/C15H22BrNO2/c1-11(19)12-6-7-15(14(16)9-12)17-8-4-2-3-5-13(17)10-18/h6-7,9,11,13,18-19H,2-5,8,10H2,1H3/t11-,13?/m1/s1
InChIKeyBKYWKYIAOUICJK-JTDNENJMSA-N
XLogP3.24
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(1S)-1-[3-bromo-4-(2-ethylpyrrolidin-1-yl)phenyl]ethanol
CID 78939883
(1S)-1-[3-fluoro-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanol
CID 78939949
1-[2-bromo-4-[(1R)-1-hydroxyethyl]phenyl]piperidine-2-carboxamide
CID 78940404
(1S)-1-[3-bromo-4-(2-ethylpiperidin-1-yl)phenyl]ethanamine
CID 63368268
1-[3-bromo-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanol
CID 62912700
1-[3-bromo-4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]ethanone
CID 62909487
1-[4-(azepan-1-yl)-3-bromophenyl]ethanol
CID 62907818
[1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]azepan-2-yl]methanol
CID 104891529
1-[3-chloro-4-(2-ethylazepan-1-yl)phenyl]ethanol
CID 104690625
(1R)-1-[3-chloro-4-(2-ethylpiperidin-1-yl)phenyl]ethanol
CID 55184827
1-[3-bromo-4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]ethanol
CID 112626299

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol?
The IUPAC name of (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol (CID 104891570) is (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol is C[C@@H](O)c1ccc(N2CCCCCC2CO)c(Br)c1.
What is the InChIKey of (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol?
The InChIKey is BKYWKYIAOUICJK-JTDNENJMSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(19)12-6-7-15(14(16)9-12)17-8-4-2-3-5-13(17)10-18/h6-7,9,11,13,18-19H,2-5,8,10H2,1H3/t11-,13?/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol?
(1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol has a molecular weight of 328.25 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-bromo-4-[2-(hydroxymethyl)azepan-1-yl]phenyl]ethanol is sourced from PubChem (CID 104891570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).