2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile

C16H17N3O3 — CID 125142126

IUPAC2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile
SMILESCOc1ccc(OC)c([C@H](O)CNc2cc(C#N)ccn2)c1
InChIInChI=1S/C16H17N3O3/c1-21-12-3-4-15(22-2)13(8-12)14(20)10-19-16-7-11(9-17)5-6-18-16/h3-8,14,20H,10H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyKTGNUTLRRKYOCU-CQSZACIVSA-N
MW299.33 g/mol
LogP2.12
Rot. Bonds6

About 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile

2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile (PubChem CID 125142126) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile
PubChem CID125142126
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile
SMILESCOc1ccc(OC)c([C@H](O)CNc2cc(C#N)ccn2)c1
InChIInChI=1S/C16H17N3O3/c1-21-12-3-4-15(22-2)13(8-12)14(20)10-19-16-7-11(9-17)5-6-18-16/h3-8,14,20H,10H2,1-2H3,(H,18,19)/t14-/m1/s1
InChIKeyKTGNUTLRRKYOCU-CQSZACIVSA-N
XLogP2.12
TPSA87.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile?
The IUPAC name of 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile (CID 125142126) is 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile is COc1ccc(OC)c([C@H](O)CNc2cc(C#N)ccn2)c1.
What is the InChIKey of 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile?
The InChIKey is KTGNUTLRRKYOCU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-12-3-4-15(22-2)13(8-12)14(20)10-19-16-7-11(9-17)5-6-18-16/h3-8,14,20H,10H2,1-2H3,(H,18,19)/t14-/m1/s1.
What are the key properties of 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile?
2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile has a molecular weight of 299.33 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 125142126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).