3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile

C17H33N3 — CID 63914008

IUPAC3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile
SMILESCCCCN(CC(C#N)(NC(C)C)C1CC1)C(C)CC
InChIInChI=1S/C17H33N3/c1-6-8-11-20(15(5)7-2)13-17(12-18,16-9-10-16)19-14(3)4/h14-16,19H,6-11,13H2,1-5H3
InChIKeyJXDKAQKKRJQHMB-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.56
Rot. Bonds10

About 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile

3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 63914008) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile
PubChem CID63914008
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile
SMILESCCCCN(CC(C#N)(NC(C)C)C1CC1)C(C)CC
InChIInChI=1S/C17H33N3/c1-6-8-11-20(15(5)7-2)13-17(12-18,16-9-10-16)19-14(3)4/h14-16,19H,6-11,13H2,1-5H3
InChIKeyJXDKAQKKRJQHMB-UHFFFAOYSA-N
XLogP3.56
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile (CID 63914008) is 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile is CCCCN(CC(C#N)(NC(C)C)C1CC1)C(C)CC.
What is the InChIKey of 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is JXDKAQKKRJQHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-6-8-11-20(15(5)7-2)13-17(12-18,16-9-10-16)19-14(3)4/h14-16,19H,6-11,13H2,1-5H3.
What are the key properties of 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile?
3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 279.47 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(butyl)amino]-2-cyclopropyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 63914008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).