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

C16H31N3 — CID 104746104

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine
SMILESCNC(CN1CCCN2CCCC2C1)C1CCCC1
InChIInChI=1S/C16H31N3/c1-17-16(14-6-2-3-7-14)13-18-9-5-11-19-10-4-8-15(19)12-18/h14-17H,2-13H2,1H3
InChIKeyRBJFBMKSEXJVIB-UHFFFAOYSA-N
MW265.44 g/mol
LogP1.93
Rot. Bonds4

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine (PubChem CID 104746104) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine
PubChem CID104746104
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine
SMILESCNC(CN1CCCN2CCCC2C1)C1CCCC1
InChIInChI=1S/C16H31N3/c1-17-16(14-6-2-3-7-14)13-18-9-5-11-19-10-4-8-15(19)12-18/h14-17H,2-13H2,1H3
InChIKeyRBJFBMKSEXJVIB-UHFFFAOYSA-N
XLogP1.93
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine with MolForge

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Related Compounds

1-cyclopentyl-N-methyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine
CID 104746172
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(methylamino)propanamide
CID 63151183
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
1-cyclohexyl-N-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanamine
CID 104746658
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-cyclopropyl-N-ethylethanamine
CID 79932111
1-cyclopentyl-N-ethyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 104746187
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methoxy-N-methylpropan-2-amine
CID 107505877
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 104746111
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-methyl-1-phenylethanamine
CID 63150172
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine
CID 80544084
1-cyclopentyl-2-(3,4-dimethylpiperazin-1-yl)-N-methylethanamine
CID 104746257
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745

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)-1-cyclopentyl-N-methylethanamine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine (CID 104746104) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine is CNC(CN1CCCN2CCCC2C1)C1CCCC1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine?
The InChIKey is RBJFBMKSEXJVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-17-16(14-6-2-3-7-14)13-18-9-5-11-19-10-4-8-15(19)12-18/h14-17H,2-13H2,1H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine has a molecular weight of 265.44 g/mol, XLogP of 1.93, 4 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)-1-cyclopentyl-N-methylethanamine is sourced from PubChem (CID 104746104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).