3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile

C13H25N3 — CID 62090564

IUPAC3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile
SMILESCNC(C#N)CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H25N3/c1-13(2,3)11-5-7-16(8-6-11)10-12(9-14)15-4/h11-12,15H,5-8,10H2,1-4H3
InChIKeyDNJZWBVRSNCVAB-UHFFFAOYSA-N
MW223.36 g/mol
LogP1.86
Rot. Bonds3

About 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile

3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile (PubChem CID 62090564) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile
PubChem CID62090564
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile
SMILESCNC(C#N)CN1CCC(C(C)(C)C)CC1
InChIInChI=1S/C13H25N3/c1-13(2,3)11-5-7-16(8-6-11)10-12(9-14)15-4/h11-12,15H,5-8,10H2,1-4H3
InChIKeyDNJZWBVRSNCVAB-UHFFFAOYSA-N
XLogP1.86
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-tert-butylpiperidin-1-yl)-N-methylpropan-2-amine
CID 62089869
4-(4-tert-butylpiperidin-1-yl)-N,3,3-trimethylbutan-2-amine
CID 66452767
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(methylamino)propanenitrile
CID 115561380
2-(propan-2-ylamino)-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62204880
2-(methylamino)-3-(1,4-oxazepan-4-yl)propanenitrile
CID 62974947
2-amino-4-(4-tert-butylpiperidin-1-yl)butanenitrile
CID 63027559
4-(4-tert-butylazepan-1-yl)-3-(methylamino)butan-1-ol
CID 64899056
N-tert-butyl-3-(4-tert-butylpiperidin-1-yl)-2-methylpropan-1-amine
CID 55070199
1-(4-tert-butylpiperidin-1-yl)pentan-2-amine
CID 62089164
4-(4-ethylpiperidin-1-yl)-2-(methylamino)butanenitrile
CID 63029104
1-(4-tert-butylpiperidin-1-yl)pentan-2-ol
CID 62090229
5-(4-tert-butylpiperidin-1-yl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106803491

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile?
The IUPAC name of 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile (CID 62090564) is 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile?
The canonical SMILES for 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile is CNC(C#N)CN1CCC(C(C)(C)C)CC1.
What is the InChIKey of 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile?
The InChIKey is DNJZWBVRSNCVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-13(2,3)11-5-7-16(8-6-11)10-12(9-14)15-4/h11-12,15H,5-8,10H2,1-4H3.
What are the key properties of 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile?
3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile has a molecular weight of 223.36 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpiperidin-1-yl)-2-(methylamino)propanenitrile is sourced from PubChem (CID 62090564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).