2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile

C30H37N3O — CID 5088898

IUPAC2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(CC(C)C)cc3)nc(N)c2C#N)cc1
InChIInChI=1S/C30H37N3O/c1-4-5-6-7-8-9-18-34-26-16-14-24(15-17-26)27-20-29(33-30(32)28(27)21-31)25-12-10-23(11-13-25)19-22(2)3/h10-17,20,22H,4-9,18-19H2,1-3H3,(H2,32,33)
InChIKeyYQBQXLMPOFSMQN-UHFFFAOYSA-N
MW455.65 g/mol
LogP7.81
Rot. Bonds12

About 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile

2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile (PubChem CID 5088898) has the molecular formula C30H37N3O and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile
PubChem CID5088898
Molecular FormulaC30H37N3O
Molecular Weight455.65 g/mol
Exact Mass455.29
IUPAC Name2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(CC(C)C)cc3)nc(N)c2C#N)cc1
InChIInChI=1S/C30H37N3O/c1-4-5-6-7-8-9-18-34-26-16-14-24(15-17-26)27-20-29(33-30(32)28(27)21-31)25-12-10-23(11-13-25)19-22(2)3/h10-17,20,22H,4-9,18-19H2,1-3H3,(H2,32,33)
InChIKeyYQBQXLMPOFSMQN-UHFFFAOYSA-N
XLogP7.81
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(4-ethoxyphenyl)-4-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 5241329
2-amino-4-(4-hexoxyphenyl)-6-(2-methylphenyl)pyridine-3-carbonitrile
CID 5230485
2-amino-6-(4-ethoxyphenyl)-4-(4-ethylphenyl)pyridine-3-carbonitrile
CID 5153870
2-amino-4-(3-methoxyphenyl)-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonitrile
CID 5088737
2-amino-6-(4-ethoxyphenyl)-4-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 5259045
2-amino-4-(4-ethoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3363551
2-amino-4-(3-bromophenyl)-6-[4-(2-methylpropyl)phenyl]pyridine-3-carbonitrile
CID 5088555
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
2-amino-6-(4-ethoxyphenyl)-4-pyridin-4-ylpyridine-3-carbonitrile
CID 5153880
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
2-amino-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonitrile
CID 679608

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile (CID 5088898) is 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile is CCCCCCCCOc1ccc(-c2cc(-c3ccc(CC(C)C)cc3)nc(N)c2C#N)cc1.
What is the InChIKey of 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is YQBQXLMPOFSMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O/c1-4-5-6-7-8-9-18-34-26-16-14-24(15-17-26)27-20-29(33-30(32)28(27)21-31)25-12-10-23(11-13-25)19-22(2)3/h10-17,20,22H,4-9,18-19H2,1-3H3,(H2,32,33).
What are the key properties of 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile?
2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 455.65 g/mol, XLogP of 7.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-(2-methylpropyl)phenyl]-4-(4-octoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 5088898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).