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

C15H31N3 — CID 63150020

IUPAC2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine
SMILESCC(C)CC(C)(CN)N1CCCN2CCCC2C1
InChIInChI=1S/C15H31N3/c1-13(2)10-15(3,12-16)18-9-5-8-17-7-4-6-14(17)11-18/h13-14H,4-12,16H2,1-3H3
InChIKeyBHHBBSKOWFJYBT-UHFFFAOYSA-N
MW253.43 g/mol
LogP1.92
Rot. Bonds4

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

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine (PubChem CID 63150020) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine
PubChem CID63150020
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine
SMILESCC(C)CC(C)(CN)N1CCCN2CCCC2C1
InChIInChI=1S/C15H31N3/c1-13(2)10-15(3,12-16)18-9-5-8-17-7-4-6-14(17)11-18/h13-14H,4-12,16H2,1-3H3
InChIKeyBHHBBSKOWFJYBT-UHFFFAOYSA-N
XLogP1.92
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methoxy-2-methylpropan-1-amine
CID 55166749
2-(2-ethyl-1,4-oxazepan-4-yl)-2,4-dimethylpentan-1-amine
CID 114218328
3-methoxy-2-methyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)propan-1-amine
CID 63169633
2,4-dimethyl-2-(2-methylmorpholin-4-yl)pentan-1-amine
CID 24706624
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-ethylbutan-1-amine
CID 79937927
2-(3-ethyl-4-methylpiperazin-1-yl)-2,4-dimethylpentan-1-amine
CID 55217144
2-(3,4-dimethoxypyrrolidin-1-yl)-2,4-dimethylpentan-1-amine
CID 103531727
2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939338
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
2-(2-methylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926914
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 23403360

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)-2,4-dimethylpentan-1-amine?
The IUPAC name of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine (CID 63150020) is 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine.
What is the SMILES notation for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine?
The canonical SMILES for 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine is CC(C)CC(C)(CN)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine?
The InChIKey is BHHBBSKOWFJYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-13(2)10-15(3,12-16)18-9-5-8-17-7-4-6-14(17)11-18/h13-14H,4-12,16H2,1-3H3.
What are the key properties of 2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine?
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 1.92, 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)-2,4-dimethylpentan-1-amine is sourced from PubChem (CID 63150020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).