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

C16H32N4 — CID 65074994

IUPAC[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine
SMILESCN1CCCC(CN)(N2CCCN3CCCC3C2)CC1
InChIInChI=1S/C16H32N4/c1-18-8-3-6-16(14-17,7-12-18)20-11-4-10-19-9-2-5-15(19)13-20/h15H,2-14,17H2,1H3
InChIKeyCILBNCOVAANSJU-UHFFFAOYSA-N
MW280.46 g/mol
LogP0.97
Rot. Bonds2

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

[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine (PubChem CID 65074994) has the molecular formula C16H32N4 and a molecular weight of 280.46 g/mol. Its IUPAC name is [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine
PubChem CID65074994
Molecular FormulaC16H32N4
Molecular Weight280.46 g/mol
Exact Mass280.26
IUPAC Name[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine
SMILESCN1CCCC(CN)(N2CCCN3CCCC3C2)CC1
InChIInChI=1S/C16H32N4/c1-18-8-3-6-16(14-17,7-12-18)20-11-4-10-19-9-2-5-15(19)13-20/h15H,2-14,17H2,1H3
InChIKeyCILBNCOVAANSJU-UHFFFAOYSA-N
XLogP0.97
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-methylpiperidin-4-yl]methanamine
CID 79932682
[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclooctyl]methanamine
CID 79937680
[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)cyclopropyl]methanamine
CID 106661320
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)oxan-4-yl]methanamine
CID 55166748
[1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine
CID 65075564
[1-(3-piperidin-1-ylpyrrolidin-1-yl)cyclopropyl]methanamine
CID 106661223
[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-methylcyclohexyl]methanamine
CID 79941371
[1-methyl-4-(3,4,5-trimethylpiperazin-1-yl)azepan-4-yl]methanamine
CID 114537563
[1-methyl-4-(2-methylmorpholin-4-yl)azepan-4-yl]methanamine
CID 65074829
[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-methylcyclohexyl]methanamine
CID 79932333
[1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4-methylcycloheptyl]methanamine
CID 79932335
[1-methyl-4-(4-propan-2-ylpiperidin-1-yl)azepan-4-yl]methanamine
CID 103494627

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine?
The IUPAC name of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine (CID 65074994) is [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine.
What is the SMILES notation for [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine?
The canonical SMILES for [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine is CN1CCCC(CN)(N2CCCN3CCCC3C2)CC1.
What is the InChIKey of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine?
The InChIKey is CILBNCOVAANSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4/c1-18-8-3-6-16(14-17,7-12-18)20-11-4-10-19-9-2-5-15(19)13-20/h15H,2-14,17H2,1H3.
What are the key properties of [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine?
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine has a molecular weight of 280.46 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine is sourced from PubChem (CID 65074994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).