2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C16H24N2O — CID 79939793

IUPAC2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(N2CCCN3CCCC3C2)c(C)c1
InChIInChI=1S/C16H24N2O/c1-13-11-15(19-2)6-7-16(13)18-10-4-9-17-8-3-5-14(17)12-18/h6-7,11,14H,3-5,8-10,12H2,1-2H3
InChIKeyROSFAWCEISTAPE-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.68
Rot. Bonds2

About 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79939793) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79939793
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(N2CCCN3CCCC3C2)c(C)c1
InChIInChI=1S/C16H24N2O/c1-13-11-15(19-2)6-7-16(13)18-10-4-9-17-8-3-5-14(17)12-18/h6-7,11,14H,3-5,8-10,12H2,1-2H3
InChIKeyROSFAWCEISTAPE-UHFFFAOYSA-N
XLogP2.68
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxy-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929436
2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939752
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine
CID 81299811
2-(2,4-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930616
2-(4-methoxy-2-methylphenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926871
2-(2-methoxyphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930320
2-(2-chloro-4-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938997
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
2-(4-fluoro-2-methoxyphenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926321
2-(2-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930347
1-(4-methoxy-2-methylphenyl)-N-methylpiperidin-4-amine
CID 55129581
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxy-2-methylphenyl)acetonitrile
CID 68770667

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79939793) is 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is COc1ccc(N2CCCN3CCCC3C2)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is ROSFAWCEISTAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-13-11-15(19-2)6-7-16(13)18-10-4-9-17-8-3-5-14(17)12-18/h6-7,11,14H,3-5,8-10,12H2,1-2H3.
What are the key properties of 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 260.38 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79939793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).