3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile

C16H29N3 — CID 62931463

IUPAC3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CN1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H29N3/c1-14(2)18-15(12-17)13-19-10-8-16(9-11-19)6-4-3-5-7-16/h14-15,18H,3-11,13H2,1-2H3
InChIKeyBMODHTVBFSLHKA-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.92
Rot. Bonds4

About 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile

3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile (PubChem CID 62931463) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile
PubChem CID62931463
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CN1CCC2(CCCCC2)CC1
InChIInChI=1S/C16H29N3/c1-14(2)18-15(12-17)13-19-10-8-16(9-11-19)6-4-3-5-7-16/h14-15,18H,3-11,13H2,1-2H3
InChIKeyBMODHTVBFSLHKA-UHFFFAOYSA-N
XLogP2.92
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile (CID 62931463) is 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C#N)CN1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile?
The InChIKey is BMODHTVBFSLHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-14(2)18-15(12-17)13-19-10-8-16(9-11-19)6-4-3-5-7-16/h14-15,18H,3-11,13H2,1-2H3.
What are the key properties of 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile?
3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile has a molecular weight of 263.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azaspiro[5.5]undecan-3-yl)-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 62931463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).