1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol

C14H20BrNO2 — CID 82971312

IUPAC1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1N(C)C1CCOC1C
InChIInChI=1S/C14H20BrNO2/c1-9(17)12-8-11(15)4-5-14(12)16(3)13-6-7-18-10(13)2/h4-5,8-10,13,17H,6-7H2,1-3H3
InChIKeyQWIRKIBAIRNCTN-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.12
Rot. Bonds3

About 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol

1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol (PubChem CID 82971312) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol
PubChem CID82971312
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol
SMILESCC(O)c1cc(Br)ccc1N(C)C1CCOC1C
InChIInChI=1S/C14H20BrNO2/c1-9(17)12-8-11(15)4-5-14(12)16(3)13-6-7-18-10(13)2/h4-5,8-10,13,17H,6-7H2,1-3H3
InChIKeyQWIRKIBAIRNCTN-UHFFFAOYSA-N
XLogP3.12
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol?
The IUPAC name of 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol (CID 82971312) is 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol.
What is the SMILES notation for 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol?
The canonical SMILES for 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol is CC(O)c1cc(Br)ccc1N(C)C1CCOC1C.
What is the InChIKey of 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol?
The InChIKey is QWIRKIBAIRNCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9(17)12-8-11(15)4-5-14(12)16(3)13-6-7-18-10(13)2/h4-5,8-10,13,17H,6-7H2,1-3H3.
What are the key properties of 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol?
1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol has a molecular weight of 314.22 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[methyl-(2-methyloxolan-3-yl)amino]phenyl]ethanol is sourced from PubChem (CID 82971312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).