3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine

C12H18N2 — CID 170960760

IUPAC3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine
SMILESCC1C=NC2=C(CNC2)C(C(C)C)=C1
InChIInChI=1S/C12H18N2/c1-8(2)10-4-9(3)5-14-12-7-13-6-11(10)12/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyODORTGXCWYWGRI-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.15
Rot. Bonds1

About 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine

3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine (PubChem CID 170960760) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine.

Molecular Properties

Compound Name3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine
PubChem CID170960760
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine
SMILESCC1C=NC2=C(CNC2)C(C(C)C)=C1
InChIInChI=1S/C12H18N2/c1-8(2)10-4-9(3)5-14-12-7-13-6-11(10)12/h4-5,8-9,13H,6-7H2,1-3H3
InChIKeyODORTGXCWYWGRI-UHFFFAOYSA-N
XLogP2.15
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine
CID 123155330
3,7,9,9-Tetramethyl-3,6,7,8-tetrahydropyrido[3,4-b]azepine
CID 142152429
2-Methyl-1,3a,4,5,8,8a-hexahydropyrrolo[2,3-c]azepine
CID 155402757
N-[4-(3-methylbut-1-en-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]methanimine
CID 177346973
4,7-Dimethyl-1,2,4a,7,8,10b-hexahydro-1,10-phenanthroline
CID 22958197

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine?
The IUPAC name of 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine (CID 170960760) is 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine.
What is the SMILES notation for 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine?
The canonical SMILES for 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine is CC1C=NC2=C(CNC2)C(C(C)C)=C1.
What is the InChIKey of 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine?
The InChIKey is ODORTGXCWYWGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-8(2)10-4-9(3)5-14-12-7-13-6-11(10)12/h4-5,8-9,13H,6-7H2,1-3H3.
What are the key properties of 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine?
3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine has a molecular weight of 190.29 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine is sourced from PubChem (CID 170960760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).