4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile

C17H17BrN2O — CID 102947267

IUPAC4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cc(Br)ccc1[C@H](C)N
InChIInChI=1S/C17H17BrN2O/c1-11-7-13(9-19)3-4-14(11)10-21-17-8-15(18)5-6-16(17)12(2)20/h3-8,12H,10,20H2,1-2H3/t12-/m0/s1
InChIKeyBWBAJWLIONEFBO-LBPRGKRZSA-N
MW345.24 g/mol
LogP4.23
Rot. Bonds4

About 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile

4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile (PubChem CID 102947267) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
PubChem CID102947267
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cc(Br)ccc1[C@H](C)N
InChIInChI=1S/C17H17BrN2O/c1-11-7-13(9-19)3-4-14(11)10-21-17-8-15(18)5-6-16(17)12(2)20/h3-8,12H,10,20H2,1-2H3/t12-/m0/s1
InChIKeyBWBAJWLIONEFBO-LBPRGKRZSA-N
XLogP4.23
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
CID 102946583
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
(1S)-1-[4-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 102947145
4-[[4-bromo-2-(methylaminomethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479466
(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861964
3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
CID 63640090
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
(1R)-1-[4-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanamine
CID 102946671
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile (CID 102947267) is 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1cc(Br)ccc1[C@H](C)N.
What is the InChIKey of 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile?
The InChIKey is BWBAJWLIONEFBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-11-7-13(9-19)3-4-14(11)10-21-17-8-15(18)5-6-16(17)12(2)20/h3-8,12H,10,20H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile?
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile has a molecular weight of 345.24 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 102947267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).