4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile

C14H18ClN3 — CID 43681516

IUPAC4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
SMILESCCN1CCC(Nc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C14H18ClN3/c1-2-18-7-5-13(6-8-18)17-14-9-12(15)4-3-11(14)10-16/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeySKPWNINSXVPHSI-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.11
Rot. Bonds3

About 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile

4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile (PubChem CID 43681516) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
PubChem CID43681516
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
SMILESCCN1CCC(Nc2cc(Cl)ccc2C#N)CC1
InChIInChI=1S/C14H18ClN3/c1-2-18-7-5-13(6-8-18)17-14-9-12(15)4-3-11(14)10-16/h3-4,9,13,17H,2,5-8H2,1H3
InChIKeySKPWNINSXVPHSI-UHFFFAOYSA-N
XLogP3.11
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 62493841
4-chloro-2-N-(1-ethylpiperidin-4-yl)-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43741071
4-chloro-2-[(1,2-dimethylpiperidin-4-yl)amino]benzonitrile
CID 79033920
5-[(1-ethylpiperidin-4-yl)amino]-2-fluorobenzonitrile
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4-chloro-2-(thian-4-ylamino)benzonitrile
CID 43681711
2-chloro-6-[(1-ethylpiperidin-4-yl)amino]pyridine-4-carbonitrile
CID 106193671
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
2-[(4-tert-butylcycloheptyl)amino]-4-chlorobenzonitrile
CID 65089574
4-bromo-2-[[1-(cyanomethyl)piperidin-4-yl]amino]benzonitrile
CID 114901231
5-chloro-2-(cyclopropylamino)benzonitrile
CID 62494157
4-chloro-2-[(3,3,5-trimethylcyclohexyl)amino]benzonitrile
CID 43681600

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile (CID 43681516) is 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile is CCN1CCC(Nc2cc(Cl)ccc2C#N)CC1.
What is the InChIKey of 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is SKPWNINSXVPHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-2-18-7-5-13(6-8-18)17-14-9-12(15)4-3-11(14)10-16/h3-4,9,13,17H,2,5-8H2,1H3.
What are the key properties of 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile?
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 43681516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).