3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile

C18H27N3 — CID 106625324

IUPAC3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile
SMILESCCCN(CC1CCCNC1)C(C)c1cccc(C#N)c1
InChIInChI=1S/C18H27N3/c1-3-10-21(14-17-7-5-9-20-13-17)15(2)18-8-4-6-16(11-18)12-19/h4,6,8,11,15,17,20H,3,5,7,9-10,13-14H2,1-2H3
InChIKeyGQQGPNPRDIPJMY-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.33
Rot. Bonds6

About 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile

3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile (PubChem CID 106625324) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile
PubChem CID106625324
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile
SMILESCCCN(CC1CCCNC1)C(C)c1cccc(C#N)c1
InChIInChI=1S/C18H27N3/c1-3-10-21(14-17-7-5-9-20-13-17)15(2)18-8-4-6-16(11-18)12-19/h4,6,8,11,15,17,20H,3,5,7,9-10,13-14H2,1-2H3
InChIKeyGQQGPNPRDIPJMY-UHFFFAOYSA-N
XLogP3.33
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[ethyl(piperidin-3-ylmethyl)amino]ethyl]benzonitrile
CID 106624478
N-[1-(3,5-difluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625272
N-ethyl-1-(3-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 106624697
2-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]phenol
CID 106625108
N-[[3-(difluoromethyl)phenyl]methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625184
3-cyano-N-(piperidin-3-ylmethyl)-N-propan-2-ylbenzamide
CID 106628943
4-[[piperidin-3-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106625307
1-phenyl-N-(piperidin-3-ylmethyl)-N-propylpropan-2-amine
CID 106625214
1-(3-fluorophenyl)-N-(piperidin-3-ylmethyl)-N-propylpropan-2-amine
CID 106625188
N-[1-(2-chloro-4-fluorophenyl)ethyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625264
2-phenyl-N-(piperidin-3-ylmethyl)-N-propylpropan-1-amine
CID 106625318
3-cyano-N-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 106630767

Frequently Asked Questions

What is the IUPAC name of 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile (CID 106625324) is 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile is CCCN(CC1CCCNC1)C(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile?
The InChIKey is GQQGPNPRDIPJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-3-10-21(14-17-7-5-9-20-13-17)15(2)18-8-4-6-16(11-18)12-19/h4,6,8,11,15,17,20H,3,5,7,9-10,13-14H2,1-2H3.
What are the key properties of 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile?
3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile has a molecular weight of 285.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 106625324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).