2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene

C13H18N2 — CID 134406694

IUPAC2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene
SMILESCC1=C=CC=C(CC2CCNCC2)C=N1
InChIInChI=1S/C13H18N2/c1-11-3-2-4-13(10-15-11)9-12-5-7-14-8-6-12/h2,4,10,12,14H,5-9H2,1H3
InChIKeyNIQYJBYAJLOKNK-UHFFFAOYSA-N
MW202.30 g/mol
LogP2.45
Rot. Bonds2

About 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene

2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene (PubChem CID 134406694) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene.

Molecular Properties

Compound Name2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene
PubChem CID134406694
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene
SMILESCC1=C=CC=C(CC2CCNCC2)C=N1
InChIInChI=1S/C13H18N2/c1-11-3-2-4-13(10-15-11)9-12-5-7-14-8-6-12/h2,4,10,12,14H,5-9H2,1H3
InChIKeyNIQYJBYAJLOKNK-UHFFFAOYSA-N
XLogP2.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene?
The IUPAC name of 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene (CID 134406694) is 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene.
What is the SMILES notation for 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene?
The canonical SMILES for 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene is CC1=C=CC=C(CC2CCNCC2)C=N1.
What is the InChIKey of 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene?
The InChIKey is NIQYJBYAJLOKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-11-3-2-4-13(10-15-11)9-12-5-7-14-8-6-12/h2,4,10,12,14H,5-9H2,1H3.
What are the key properties of 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene?
2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene has a molecular weight of 202.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(piperidin-4-ylmethyl)-1-azacyclohepta-2,3,5,7-tetraene is sourced from PubChem (CID 134406694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).