2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

C18H19N3 — CID 872811

IUPAC2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1
InChIInChI=1S/C18H19N3/c1-12-7-9-13(10-8-12)17-14-5-3-2-4-6-16(14)21-18(20)15(17)11-19/h7-10H,2-6H2,1H3,(H2,20,21)
InChIKeyKIPKXEGRUKWTAI-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.78
Rot. Bonds1

About 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (PubChem CID 872811) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
PubChem CID872811
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
SMILESCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1
InChIInChI=1S/C18H19N3/c1-12-7-9-13(10-8-12)17-14-5-3-2-4-6-16(14)21-18(20)15(17)11-19/h7-10H,2-6H2,1H3,(H2,20,21)
InChIKeyKIPKXEGRUKWTAI-UHFFFAOYSA-N
XLogP3.78
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile (CID 872811) is 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is Cc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1.
What is the InChIKey of 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is KIPKXEGRUKWTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-12-7-9-13(10-8-12)17-14-5-3-2-4-6-16(14)21-18(20)15(17)11-19/h7-10H,2-6H2,1H3,(H2,20,21).
What are the key properties of 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile?
2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methylphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 872811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).