3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile

C15H20ClN3 — CID 106641555

IUPAC3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
SMILESCCN(CC1CCCCN1)c1ccc(C#N)cc1Cl
InChIInChI=1S/C15H20ClN3/c1-2-19(11-13-5-3-4-8-18-13)15-7-6-12(10-17)9-14(15)16/h6-7,9,13,18H,2-5,8,11H2,1H3
InChIKeyJMAAUKBZHKNWRH-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.18
Rot. Bonds4

About 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile

3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile (PubChem CID 106641555) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
PubChem CID106641555
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
SMILESCCN(CC1CCCCN1)c1ccc(C#N)cc1Cl
InChIInChI=1S/C15H20ClN3/c1-2-19(11-13-5-3-4-8-18-13)15-7-6-12(10-17)9-14(15)16/h6-7,9,13,18H,2-5,8,11H2,1H3
InChIKeyJMAAUKBZHKNWRH-UHFFFAOYSA-N
XLogP3.18
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[propyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106619552
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641
3-fluoro-4-[piperidin-2-ylmethyl(propyl)amino]benzonitrile
CID 106642506
2-chloro-4-cyano-N-ethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106608125
2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
CID 106641728
6-[ethyl(pyrrolidin-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 106619350
3-[ethyl(piperidin-2-ylmethyl)amino]pyridazine-4-carbonitrile
CID 106641792
3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 55220672
3-chloro-4-[[2-hydroxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
CID 106617879
2-chloro-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619709
4-[1-[ethyl(piperidin-2-ylmethyl)amino]ethyl]benzonitrile
CID 106622496
4-bromo-N-ethyl-N-(piperidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106641749

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile (CID 106641555) is 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile is CCN(CC1CCCCN1)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile?
The InChIKey is JMAAUKBZHKNWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-2-19(11-13-5-3-4-8-18-13)15-7-6-12(10-17)9-14(15)16/h6-7,9,13,18H,2-5,8,11H2,1H3.
What are the key properties of 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile?
3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 106641555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).