2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile

C16H27N3 — CID 79551779

IUPAC2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CC2CC3CCC2C3)CC1
InChIInChI=1S/C16H27N3/c1-2-16(11-17)19-7-5-18(6-8-19)12-15-10-13-3-4-14(15)9-13/h13-16H,2-10,12H2,1H3
InChIKeyHHMWAHNNRCGCMR-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.34
Rot. Bonds4

About 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile

2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile (PubChem CID 79551779) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile
PubChem CID79551779
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(CC2CC3CCC2C3)CC1
InChIInChI=1S/C16H27N3/c1-2-16(11-17)19-7-5-18(6-8-19)12-15-10-13-3-4-14(15)9-13/h13-16H,2-10,12H2,1H3
InChIKeyHHMWAHNNRCGCMR-UHFFFAOYSA-N
XLogP2.34
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-chloroethyl)piperidine
CID 106838166
1-(2-bicyclo[2.2.1]heptanylmethyl)-4-(1-bromoethyl)piperidine
CID 106838393
1-(2-bicyclo[2.2.1]heptanylmethyl)-4,6-dimethyl-1,5-diazocane
CID 63687029
2-[4-(2,2-difluoroethyl)piperazin-1-yl]butanenitrile
CID 55219345
2-[4-[(4-ethylmorpholin-2-yl)methyl]piperazin-1-yl]butanenitrile
CID 79165345
1-[1-(2-bicyclo[2.2.1]heptanylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 79552323
2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butanenitrile
CID 55211744
1-(2-bicyclo[2.2.1]heptanylmethyl)azetidin-3-amine
CID 79558497
propan-2-yl 2-[4-(1-cyanopropyl)piperazin-1-yl]acetate
CID 63339566
1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrolidin-3-ol
CID 79563086
2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 79562785
(2S)-1-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 98734841

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile (CID 79551779) is 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(CC2CC3CCC2C3)CC1.
What is the InChIKey of 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile?
The InChIKey is HHMWAHNNRCGCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-2-16(11-17)19-7-5-18(6-8-19)12-15-10-13-3-4-14(15)9-13/h13-16H,2-10,12H2,1H3.
What are the key properties of 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile?
2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile has a molecular weight of 261.41 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bicyclo[2.2.1]heptanylmethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 79551779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).