4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile

C13H21N3 — CID 112541060

IUPAC4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile
SMILESCCCN1CC2C3CCN(CC3)C2C1C#N
InChIInChI=1S/C13H21N3/c1-2-5-16-9-11-10-3-6-15(7-4-10)13(11)12(16)8-14/h10-13H,2-7,9H2,1H3
InChIKeyVTCDRQQTPVPIDJ-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.31
Rot. Bonds2

About 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile

4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile (PubChem CID 112541060) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile.

Molecular Properties

Compound Name4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile
PubChem CID112541060
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile
SMILESCCCN1CC2C3CCN(CC3)C2C1C#N
InChIInChI=1S/C13H21N3/c1-2-5-16-9-11-10-3-6-15(7-4-10)13(11)12(16)8-14/h10-13H,2-7,9H2,1H3
InChIKeyVTCDRQQTPVPIDJ-UHFFFAOYSA-N
XLogP1.31
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)acetate
CID 83986068
1-azabicyclo[2.1.1]hexane-5-carbonitrile
CID 171034821
2-(4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)-N-methylethanamine
CID 112541055
1-(4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)butan-2-amine
CID 83986048
ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate
CID 83986025
4-propyl-1,4-diazabicyclo[3.1.0]hexane
CID 89356558
2,2,2-trifluoro-N-[(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)methyl]ethanamine
CID 112541034
5-methyl-1-propyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 130650368
4-propylthiomorpholine-3-carbonitrile
CID 130667099
methyl 2-amino-3-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propanoate
CID 83985995
ethane;1-methyl-4-(1-propylpiperidin-4-yl)piperidine
CID 156885500
1,1,1-trifluoro-2-(4-methyl-1,4-diazatricyclo[5.2.2.02,6]undecan-3-yl)propan-2-ol
CID 112541031

Frequently Asked Questions

What is the IUPAC name of 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile?
The IUPAC name of 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile (CID 112541060) is 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile.
What is the SMILES notation for 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile?
The canonical SMILES for 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile is CCCN1CC2C3CCN(CC3)C2C1C#N.
What is the InChIKey of 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile?
The InChIKey is VTCDRQQTPVPIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-2-5-16-9-11-10-3-6-15(7-4-10)13(11)12(16)8-14/h10-13H,2-7,9H2,1H3.
What are the key properties of 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile?
4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile has a molecular weight of 219.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carbonitrile is sourced from PubChem (CID 112541060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).