3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol

C13H27N3O — CID 64791067

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol
SMILESCNC(C)(CO)CN1CCCN2CCCC2C1
InChIInChI=1S/C13H27N3O/c1-13(11-17,14-2)10-15-6-4-8-16-7-3-5-12(16)9-15/h12,14,17H,3-11H2,1-2H3
InChIKeyHEZOPOBFKWJTAS-UHFFFAOYSA-N
MW241.38 g/mol
LogP0.13
Rot. Bonds4

About 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol (PubChem CID 64791067) has the molecular formula C13H27N3O and a molecular weight of 241.38 g/mol. Its IUPAC name is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol
PubChem CID64791067
Molecular FormulaC13H27N3O
Molecular Weight241.38 g/mol
Exact Mass241.22
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol
SMILESCNC(C)(CO)CN1CCCN2CCCC2C1
InChIInChI=1S/C13H27N3O/c1-13(11-17,14-2)10-15-6-4-8-16-7-3-5-12(16)9-15/h12,14,17H,3-11H2,1-2H3
InChIKeyHEZOPOBFKWJTAS-UHFFFAOYSA-N
XLogP0.13
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol with MolForge

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Related Compounds

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propanoic acid
CID 63151180
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224
3-(azepan-1-yl)-2-methyl-2-(methylamino)propan-1-ol
CID 64796730
2-methyl-2-(propylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-ol
CID 64789657
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-N-ethyl-2-methylpropan-2-amine
CID 63151812
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylpropan-2-amine
CID 79942935
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methyl-2-(methylamino)propanenitrile
CID 79943938
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl)-N,2-dimethylpentan-1-amine
CID 63151603
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpentan-2-amine
CID 63151429
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propylamino)propanoic acid
CID 63150742
2-methyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-2-(propan-2-ylamino)propan-1-ol
CID 64790692
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-N,3,3-trimethylbutan-2-amine
CID 79945527

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol (CID 64791067) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol.
What is the SMILES notation for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol is CNC(C)(CO)CN1CCCN2CCCC2C1.
What is the InChIKey of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol?
The InChIKey is HEZOPOBFKWJTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O/c1-13(11-17,14-2)10-15-6-4-8-16-7-3-5-12(16)9-15/h12,14,17H,3-11H2,1-2H3.
What are the key properties of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol has a molecular weight of 241.38 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(methylamino)propan-1-ol is sourced from PubChem (CID 64791067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).