2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile

C15H20ClN3 — CID 43686795

IUPAC2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Cl)c(C#N)c1)C1CCCN(C)C1
InChIInChI=1S/C15H20ClN3/c1-11(12-4-3-7-19(2)10-12)18-14-5-6-15(16)13(8-14)9-17/h5-6,8,11-12,18H,3-4,7,10H2,1-2H3
InChIKeyQTTMNLZEPPSKRE-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.35
Rot. Bonds3

About 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile

2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile (PubChem CID 43686795) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
PubChem CID43686795
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Cl)c(C#N)c1)C1CCCN(C)C1
InChIInChI=1S/C15H20ClN3/c1-11(12-4-3-7-19(2)10-12)18-14-5-6-15(16)13(8-14)9-17/h5-6,8,11-12,18H,3-4,7,10H2,1-2H3
InChIKeyQTTMNLZEPPSKRE-UHFFFAOYSA-N
XLogP3.35
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
CID 43307860
N-[2-chloro-4-[1-(1-methylpiperidin-3-yl)ethylamino]phenyl]acetamide
CID 43690136
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
CID 93300791
4-iodo-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43308680
2-fluoro-4-[1-(1-methylpiperidin-3-yl)ethylamino]phenol
CID 64795007
2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 43308808
3-bromo-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43307884
4-(1-cyclohexylethylamino)benzene-1,2-dicarbonitrile
CID 107788205
N-[1-(1-methylpiperidin-3-yl)ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43307584
2-chloro-4-fluoro-N-[1-(1-methylpiperidin-3-yl)ethyl]aniline
CID 43308733
2-chloro-N-[1-(1-methylpiperidin-3-yl)ethyl]-5-(trifluoromethyl)aniline
CID 43307432
4-(1-cyclopropylethylamino)benzene-1,2-dicarbonitrile
CID 104819789

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile (CID 43686795) is 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile is CC(Nc1ccc(Cl)c(C#N)c1)C1CCCN(C)C1.
What is the InChIKey of 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile?
The InChIKey is QTTMNLZEPPSKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-11(12-4-3-7-19(2)10-12)18-14-5-6-15(16)13(8-14)9-17/h5-6,8,11-12,18H,3-4,7,10H2,1-2H3.
What are the key properties of 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile?
2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 43686795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).