(1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol

C14H20BrNO2 — CID 78941089

IUPAC(1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
SMILESCC1CN(c2ccc([C@H](C)O)cc2Br)CCCO1
InChIInChI=1S/C14H20BrNO2/c1-10-9-16(6-3-7-18-10)14-5-4-12(11(2)17)8-13(14)15/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3/t10?,11-/m0/s1
InChIKeyLTJXRUYVKSGTFD-DTIOYNMSSA-N
MW314.22 g/mol
LogP3.12
Rot. Bonds2

About (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol

(1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol (PubChem CID 78941089) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
PubChem CID78941089
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol
SMILESCC1CN(c2ccc([C@H](C)O)cc2Br)CCCO1
InChIInChI=1S/C14H20BrNO2/c1-10-9-16(6-3-7-18-10)14-5-4-12(11(2)17)8-13(14)15/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3/t10?,11-/m0/s1
InChIKeyLTJXRUYVKSGTFD-DTIOYNMSSA-N
XLogP3.12
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol (CID 78941089) is (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol is CC1CN(c2ccc([C@H](C)O)cc2Br)CCCO1.
What is the InChIKey of (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol?
The InChIKey is LTJXRUYVKSGTFD-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-9-16(6-3-7-18-10)14-5-4-12(11(2)17)8-13(14)15/h4-5,8,10-11,17H,3,6-7,9H2,1-2H3/t10?,11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol?
(1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol has a molecular weight of 314.22 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanol is sourced from PubChem (CID 78941089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).