4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile

C16H17N3O — CID 78953385

IUPAC4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1ccc([C@H](C)N)c(OCc2ccnc(C#N)c2)c1
InChIInChI=1S/C16H17N3O/c1-11-3-4-15(12(2)18)16(7-11)20-10-13-5-6-19-14(8-13)9-17/h3-8,12H,10,18H2,1-2H3/t12-/m0/s1
InChIKeyPUELLAKBOLKKLL-LBPRGKRZSA-N
MW267.33 g/mol
LogP2.86
Rot. Bonds4

About 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile

4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 78953385) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
PubChem CID78953385
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1ccc([C@H](C)N)c(OCc2ccnc(C#N)c2)c1
InChIInChI=1S/C16H17N3O/c1-11-3-4-15(12(2)18)16(7-11)20-10-13-5-6-19-14(8-13)9-17/h3-8,12H,10,18H2,1-2H3/t12-/m0/s1
InChIKeyPUELLAKBOLKKLL-LBPRGKRZSA-N
XLogP2.86
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 63888861
4-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]pyridine-2-carbonitrile
CID 78953410
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]pyridine-2-carbonitrile
CID 78953406
4-[[2-[(1R)-1-aminoethyl]-5-methylphenoxy]methyl]benzonitrile
CID 63639624
1-[4-methyl-2-[(4-methylphenyl)methoxy]phenyl]ethanamine
CID 55244186
4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
4-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63888851
(1R)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 78946962
(1S)-1-[2-[(3,4-dimethylphenyl)methoxy]-4-methylphenyl]ethanamine
CID 63650101
4-[[5-fluoro-2-(1-hydroxyethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63882157
4-[[2-(N-hydroxy-C-methylcarbonimidoyl)-5-methylphenoxy]methyl]pyridine-2-carbonitrile
CID 77010442
(1S)-1-[2-[(4-methoxyphenyl)methoxy]-4-methylphenyl]ethanamine
CID 78947366

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile (CID 78953385) is 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile is Cc1ccc([C@H](C)N)c(OCc2ccnc(C#N)c2)c1.
What is the InChIKey of 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is PUELLAKBOLKKLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O/c1-11-3-4-15(12(2)18)16(7-11)20-10-13-5-6-19-14(8-13)9-17/h3-8,12H,10,18H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile?
4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S)-1-aminoethyl]-5-methylphenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 78953385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).