2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline

C15H23N3 — CID 115550494

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline
SMILESCc1cccc(N)c1N1CCCN2CCCC2C1
InChIInChI=1S/C15H23N3/c1-12-5-2-7-14(16)15(12)18-10-4-9-17-8-3-6-13(17)11-18/h2,5,7,13H,3-4,6,8-11,16H2,1H3
InChIKeyGMDFDKOMFVTWHQ-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.25
Rot. Bonds1

About 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline (PubChem CID 115550494) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline
PubChem CID115550494
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline
SMILESCc1cccc(N)c1N1CCCN2CCCC2C1
InChIInChI=1S/C15H23N3/c1-12-5-2-7-14(16)15(12)18-10-4-9-17-8-3-6-13(17)11-18/h2,5,7,13H,3-4,6,8-11,16H2,1H3
InChIKeyGMDFDKOMFVTWHQ-UHFFFAOYSA-N
XLogP2.25
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylaniline
CID 115550711
2-(2,3-dimethylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79930343
2-(azocan-1-yl)-3-methylaniline
CID 115549922
1-(2-amino-6-methylphenyl)-3-methylpiperidin-4-ol
CID 114677744
2-(2-methylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930347
2-methyl-3-(3-piperidin-1-ylpyrrolidin-1-yl)aniline
CID 55159356
2-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-methylbenzene-1,2-diamine
CID 113333804
7-(2-amino-6-methylphenyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 115550683
2-(2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929866
6-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-methylpyridin-3-amine
CID 63151098
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-6-fluorophenyl]methanamine
CID 79515492

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline (CID 115550494) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline is Cc1cccc(N)c1N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline?
The InChIKey is GMDFDKOMFVTWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-12-5-2-7-14(16)15(12)18-10-4-9-17-8-3-6-13(17)11-18/h2,5,7,13H,3-4,6,8-11,16H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline has a molecular weight of 245.37 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylaniline is sourced from PubChem (CID 115550494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).