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

C14H26N4 — CID 63150560

IUPAC3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CN1CCCN2CCCC2C1
InChIInChI=1S/C14H26N4/c1-12(2)16-13(9-15)10-17-6-4-8-18-7-3-5-14(18)11-17/h12-14,16H,3-8,10-11H2,1-2H3
InChIKeyFCZQVUCHGSUUJW-UHFFFAOYSA-N
MW250.39 g/mol
LogP1.05
Rot. Bonds4

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

3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile (PubChem CID 63150560) has the molecular formula C14H26N4 and a molecular weight of 250.39 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-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile
PubChem CID63150560
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CN1CCCN2CCCC2C1
InChIInChI=1S/C14H26N4/c1-12(2)16-13(9-15)10-17-6-4-8-18-7-3-5-14(18)11-17/h12-14,16H,3-8,10-11H2,1-2H3
InChIKeyFCZQVUCHGSUUJW-UHFFFAOYSA-N
XLogP1.05
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[3-(dimethylamino)pyrrolidin-1-yl]-2-(propan-2-ylamino)propanenitrile
CID 63165419
(2R)-1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)propan-2-amine
CID 103934627
4-(4-piperidin-1-ylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63027929
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methylbutan-1-amine
CID 80544084
4-(3-morpholin-4-ylpyrrolidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63171009
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-cyclopentyl-N-methylethanamine
CID 104746104
3-(2-ethyl-1,4-oxazepan-4-yl)-2-(propan-2-ylamino)propanenitrile
CID 114218691
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)butan-2-amine
CID 63150745
3-(4-cyclopentylpiperazin-1-yl)-2-(ethylamino)propanenitrile
CID 62367966
2-(propan-2-ylamino)-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62204880
4-(3-methylpiperidin-1-yl)-2-(propan-2-ylamino)butanenitrile
CID 63029256
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 63151177

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-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile (CID 63150560) is 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile.
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-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C#N)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-(propan-2-ylamino)propanenitrile?
The InChIKey is FCZQVUCHGSUUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4/c1-12(2)16-13(9-15)10-17-6-4-8-18-7-3-5-14(18)11-17/h12-14,16H,3-8,10-11H2,1-2H3.
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-(propan-2-ylamino)propanenitrile?
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-(propan-2-ylamino)propanenitrile has a molecular weight of 250.39 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 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-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 63150560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).