2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine

C13H20N2 — CID 134406188

IUPAC2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine
SMILESCC1=CCC=C(CN2CCC(C)C2)C=N1
InChIInChI=1S/C13H20N2/c1-11-6-7-15(9-11)10-13-5-3-4-12(2)14-8-13/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyZDSCNPWVDJYSBQ-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.63
Rot. Bonds2

About 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine

2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine (PubChem CID 134406188) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine.

Molecular Properties

Compound Name2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine
PubChem CID134406188
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine
SMILESCC1=CCC=C(CN2CCC(C)C2)C=N1
InChIInChI=1S/C13H20N2/c1-11-6-7-15(9-11)10-13-5-3-4-12(2)14-8-13/h4-5,8,11H,3,6-7,9-10H2,1-2H3
InChIKeyZDSCNPWVDJYSBQ-UHFFFAOYSA-N
XLogP2.63
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine?
The IUPAC name of 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine (CID 134406188) is 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine.
What is the SMILES notation for 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine?
The canonical SMILES for 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine is CC1=CCC=C(CN2CCC(C)C2)C=N1.
What is the InChIKey of 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine?
The InChIKey is ZDSCNPWVDJYSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-11-6-7-15(9-11)10-13-5-3-4-12(2)14-8-13/h4-5,8,11H,3,6-7,9-10H2,1-2H3.
What are the key properties of 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine?
2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine has a molecular weight of 204.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3-methylpyrrolidin-1-yl)methyl]-4H-azepine is sourced from PubChem (CID 134406188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).