3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile

C19H23N3O — CID 47014029

IUPAC3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC(c2ccco2)N2CCCCC2)c1
InChIInChI=1S/C19H23N3O/c20-13-16-6-4-7-17(12-16)14-21-15-18(19-8-5-11-23-19)22-9-2-1-3-10-22/h4-8,11-12,18,21H,1-3,9-10,14-15H2
InChIKeyMRSBUUKJEJQGHR-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.47
Rot. Bonds6

About 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile

3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile (PubChem CID 47014029) has the molecular formula C19H23N3O and a molecular weight of 309.41 g/mol. Its IUPAC name is 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
PubChem CID47014029
Molecular FormulaC19H23N3O
Molecular Weight309.41 g/mol
Exact Mass309.18
IUPAC Name3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCC(c2ccco2)N2CCCCC2)c1
InChIInChI=1S/C19H23N3O/c20-13-16-6-4-7-17(12-16)14-21-15-18(19-8-5-11-23-19)22-9-2-1-3-10-22/h4-8,11-12,18,21H,1-3,9-10,14-15H2
InChIKeyMRSBUUKJEJQGHR-UHFFFAOYSA-N
XLogP3.47
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
CID 43081423
4-[[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenol
CID 43181226
2-(furan-2-yl)-N-[(4-methylphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43181232
4-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzoic acid
CID 122030017
2-(furan-2-yl)-2-pyrrolidin-1-yl-N-(thiophen-3-ylmethyl)ethanamine
CID 43181246
N-[(4-ethoxyphenyl)methyl]-2-(furan-2-yl)-2-pyrrolidin-1-ylethanamine
CID 78805253
2-(azepan-1-yl)-N-ethyl-2-(furan-2-yl)ethanamine
CID 22692497
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
CID 43401833
3-[[[2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 47030764
3-[[[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 94182908
3-[[[(2S)-2-(3-methylphenyl)-2-morpholin-4-ylethyl]amino]methyl]benzonitrile
CID 38071417
N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylpropan-1-amine
CID 83380875

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile (CID 47014029) is 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile is N#Cc1cccc(CNCC(c2ccco2)N2CCCCC2)c1.
What is the InChIKey of 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile?
The InChIKey is MRSBUUKJEJQGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O/c20-13-16-6-4-7-17(12-16)14-21-15-18(19-8-5-11-23-19)22-9-2-1-3-10-22/h4-8,11-12,18,21H,1-3,9-10,14-15H2.
What are the key properties of 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile?
3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile has a molecular weight of 309.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 47014029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).