6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine

C12H18N2 — CID 123155330

IUPAC6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine
SMILESCC1=C(C2=CC(C)CN2)N=CCCC1
InChIInChI=1S/C12H18N2/c1-9-7-11(14-8-9)12-10(2)5-3-4-6-13-12/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyHGOLPYAVZAOLCT-UHFFFAOYSA-N
MW190.29 g/mol
LogP2.64
Rot. Bonds1

About 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine

6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine (PubChem CID 123155330) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine
PubChem CID123155330
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine
SMILESCC1=C(C2=CC(C)CN2)N=CCCC1
InChIInChI=1S/C12H18N2/c1-9-7-11(14-8-9)12-10(2)5-3-4-6-13-12/h6-7,9,14H,3-5,8H2,1-2H3
InChIKeyHGOLPYAVZAOLCT-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-6,7,8,9-tetrahydro-3H-pyrido[3,4-b]azepine
CID 123695228
3,7,9,9-Tetramethyl-3,6,7,8-tetrahydropyrido[3,4-b]azepine
CID 142152429
6,7-dimethyl-4,8-dihydro-3H-cyclohepta[b]pyrazine
CID 163892287
3-Methyl-5-propan-2-yl-3,6,7,8-tetrahydropyrrolo[3,4-b]azepine
CID 170960760

Frequently Asked Questions

What is the IUPAC name of 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine?
The IUPAC name of 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine (CID 123155330) is 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine.
What is the SMILES notation for 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine?
The canonical SMILES for 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine is CC1=C(C2=CC(C)CN2)N=CCCC1.
What is the InChIKey of 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine?
The InChIKey is HGOLPYAVZAOLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-9-7-11(14-8-9)12-10(2)5-3-4-6-13-12/h6-7,9,14H,3-5,8H2,1-2H3.
What are the key properties of 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine?
6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine has a molecular weight of 190.29 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(3-methyl-2,3-dihydro-1H-pyrrol-5-yl)-4,5-dihydro-3H-azepine is sourced from PubChem (CID 123155330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).