1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane

C13H22N2 — CID 156794162

IUPAC1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane
SMILESCC(C)C.CN1CCC2=C1C=CCC=N2
InChIInChI=1S/C9H12N2.C4H10/c1-11-7-5-8-9(11)4-2-3-6-10-8;1-4(2)3/h2,4,6H,3,5,7H2,1H3;4H,1-3H3
InChIKeyQXIFIXUHSKRPSH-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.23
Rot. Bonds

About 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane

1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane (PubChem CID 156794162) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane.

Molecular Properties

Compound Name1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane
PubChem CID156794162
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane
SMILESCC(C)C.CN1CCC2=C1C=CCC=N2
InChIInChI=1S/C9H12N2.C4H10/c1-11-7-5-8-9(11)4-2-3-6-10-8;1-4(2)3/h2,4,6H,3,5,7H2,1H3;4H,1-3H3
InChIKeyQXIFIXUHSKRPSH-UHFFFAOYSA-N
XLogP3.23
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane?
The IUPAC name of 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane (CID 156794162) is 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane.
What is the SMILES notation for 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane?
The canonical SMILES for 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane is CC(C)C.CN1CCC2=C1C=CCC=N2.
What is the InChIKey of 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane?
The InChIKey is QXIFIXUHSKRPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2.C4H10/c1-11-7-5-8-9(11)4-2-3-6-10-8;1-4(2)3/h2,4,6H,3,5,7H2,1H3;4H,1-3H3.
What are the key properties of 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane?
1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane has a molecular weight of 206.33 g/mol, XLogP of 3.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,6-dihydro-2H-pyrrolo[3,2-b]azepine;2-methylpropane is sourced from PubChem (CID 156794162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).