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

C16H20ClN3 — CID 106641184

IUPAC4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N(CC1CCCCN1)C1CC1
InChIInChI=1S/C16H20ClN3/c17-13-5-4-12(10-18)16(9-13)20(15-6-7-15)11-14-3-1-2-8-19-14/h4-5,9,14-15,19H,1-3,6-8,11H2
InChIKeyJDRMXZHPPOXLEP-UHFFFAOYSA-N
MW289.81 g/mol
LogP3.32
Rot. Bonds4

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

4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile (PubChem CID 106641184) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile
PubChem CID106641184
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile
SMILESN#Cc1ccc(Cl)cc1N(CC1CCCCN1)C1CC1
InChIInChI=1S/C16H20ClN3/c17-13-5-4-12(10-18)16(9-13)20(15-6-7-15)11-14-3-1-2-8-19-14/h4-5,9,14-15,19H,1-3,6-8,11H2
InChIKeyJDRMXZHPPOXLEP-UHFFFAOYSA-N
XLogP3.32
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-3-fluorobenzonitrile
CID 106600255
4-chloro-2-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 106600096
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640984
5-chloro-N-cyclopropyl-N-(piperidin-2-ylmethyl)pyrimidin-2-amine
CID 106640995
2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640951
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
4-chloro-2-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 104973970
N-[(5-chloro-2-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106631571
N-(5-chloro-2-cyanophenyl)-3-piperidin-2-ylpropanamide
CID 62211574
N-cyclopropyl-2-methylsulfonyl-N-(piperidin-2-ylmethyl)aniline
CID 106641104
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile (CID 106641184) is 4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile is N#Cc1ccc(Cl)cc1N(CC1CCCCN1)C1CC1.
What is the InChIKey of 4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile?
The InChIKey is JDRMXZHPPOXLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3/c17-13-5-4-12(10-18)16(9-13)20(15-6-7-15)11-14-3-1-2-8-19-14/h4-5,9,14-15,19H,1-3,6-8,11H2.
What are the key properties of 4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile?
4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile has a molecular weight of 289.81 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[cyclopropyl(piperidin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 106641184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).