2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile

C19H23N3O — CID 118420229

IUPAC2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile
SMILESCc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIInChI=1S/C19H23N3O/c1-13(2)8-18(21)12-23-19-5-4-15(10-17(19)11-20)16-6-7-22-14(3)9-16/h4-7,9-10,13,18H,8,12,21H2,1-3H3/t18-/m0/s1
InChIKeyBSOULHYZJJKVGA-SFHVURJKSA-N
MW309.41 g/mol
LogP3.68
Rot. Bonds6

About 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile

2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile (PubChem CID 118420229) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile
PubChem CID118420229
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile
SMILESCc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1
InChIInChI=1S/C19H23N3O/c1-13(2)8-18(21)12-23-19-5-4-15(10-17(19)11-20)16-6-7-22-14(3)9-16/h4-7,9-10,13,18H,8,12,21H2,1-3H3/t18-/m0/s1
InChIKeyBSOULHYZJJKVGA-SFHVURJKSA-N
XLogP3.68
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile?
The IUPAC name of 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile (CID 118420229) is 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile?
The canonical SMILES for 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile is Cc1cc(-c2ccc(OC[C@@H](N)CC(C)C)c(C#N)c2)ccn1.
What is the InChIKey of 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile?
The InChIKey is BSOULHYZJJKVGA-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23N3O/c1-13(2)8-18(21)12-23-19-5-4-15(10-17(19)11-20)16-6-7-22-14(3)9-16/h4-7,9-10,13,18H,8,12,21H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile?
2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile has a molecular weight of 309.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-4-methylpentoxy]-5-(2-methyl-4-pyridinyl)benzonitrile is sourced from PubChem (CID 118420229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).