4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile

C17H18N2O2 — CID 124565468

IUPAC4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2cnccc2[C@H](O)C(C)C)ccc1C#N
InChIInChI=1S/C17H18N2O2/c1-11(2)17(20)14-6-7-19-10-15(14)12-4-5-13(9-18)16(8-12)21-3/h4-8,10-11,17,20H,1-3H3/t17-/m1/s1
InChIKeyGJQAQUVNFVQWNV-QGZVFWFLSA-N
MW282.34 g/mol
LogP3.32
Rot. Bonds4

About 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile

4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile (PubChem CID 124565468) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile
PubChem CID124565468
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile
SMILESCOc1cc(-c2cnccc2[C@H](O)C(C)C)ccc1C#N
InChIInChI=1S/C17H18N2O2/c1-11(2)17(20)14-6-7-19-10-15(14)12-4-5-13(9-18)16(8-12)21-3/h4-8,10-11,17,20H,1-3H3/t17-/m1/s1
InChIKeyGJQAQUVNFVQWNV-QGZVFWFLSA-N
XLogP3.32
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(S)-cyclopropyl(hydroxy)methyl]-3-pyridinyl]-2-methoxybenzonitrile
CID 124565473
4-[5-fluoro-4-[(1S)-1-hydroxyethyl]-3-pyridinyl]-2-methoxybenzonitrile
CID 91664460
4-[4-(1-hydroxyethyl)-3-pyridinyl]-2-methylbenzonitrile
CID 53236850
6-[4-[(1R)-1-hydroxyethyl]-3-pyridinyl]naphthalene-2-carbonitrile
CID 91664527
3-(3,4-dimethoxyphenyl)-4-methoxypyridine
CID 71341978
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
4-hydroxy-5-(1-hydroxyethyl)-2-methoxybenzonitrile
CID 117283459
1-(4-methoxy-3-pyridinyl)propane-1,2-diol
CID 130565658
3-propan-2-yloxypyridine-4-carbonitrile
CID 91623739
2,4-dimethoxy-5-propan-2-ylbenzonitrile
CID 117293477
2-methoxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 67980772
2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile (CID 124565468) is 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile is COc1cc(-c2cnccc2[C@H](O)C(C)C)ccc1C#N.
What is the InChIKey of 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile?
The InChIKey is GJQAQUVNFVQWNV-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11(2)17(20)14-6-7-19-10-15(14)12-4-5-13(9-18)16(8-12)21-3/h4-8,10-11,17,20H,1-3H3/t17-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile?
4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-hydroxy-2-methylpropyl]-3-pyridinyl]-2-methoxybenzonitrile is sourced from PubChem (CID 124565468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).