4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile

C17H16BrNO2 — CID 102949255

IUPAC4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cc(Br)ccc1[C@H](C)O
InChIInChI=1S/C17H16BrNO2/c1-11-7-13(9-19)3-4-14(11)10-21-17-8-15(18)5-6-16(17)12(2)20/h3-8,12,20H,10H2,1-2H3/t12-/m0/s1
InChIKeyQKGWJRLSUYSRCU-LBPRGKRZSA-N
MW346.22 g/mol
LogP4.26
Rot. Bonds4

About 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile

4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile (PubChem CID 102949255) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
PubChem CID102949255
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cc(Br)ccc1[C@H](C)O
InChIInChI=1S/C17H16BrNO2/c1-11-7-13(9-19)3-4-14(11)10-21-17-8-15(18)5-6-16(17)12(2)20/h3-8,12,20H,10H2,1-2H3/t12-/m0/s1
InChIKeyQKGWJRLSUYSRCU-LBPRGKRZSA-N
XLogP4.26
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102948608
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
CID 104930204
4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102668663
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
(1R)-1-[4-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]phenyl]ethanol
CID 102948801
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466
4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
CID 102946583
2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile
CID 107906176
4-[[2-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 104930207
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile (CID 102949255) is 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1cc(Br)ccc1[C@H](C)O.
What is the InChIKey of 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is QKGWJRLSUYSRCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16BrNO2/c1-11-7-13(9-19)3-4-14(11)10-21-17-8-15(18)5-6-16(17)12(2)20/h3-8,12,20H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile?
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 346.22 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 102949255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).