5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile

C13H17ClN2O — CID 22685106

IUPAC5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
SMILESCCN(CC)CCOc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H17ClN2O/c1-3-16(4-2)7-8-17-13-6-5-12(14)9-11(13)10-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHGTNQWIKKJEBOT-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.93
Rot. Bonds6

About 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile

5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile (PubChem CID 22685106) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
PubChem CID22685106
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile
SMILESCCN(CC)CCOc1ccc(Cl)cc1C#N
InChIInChI=1S/C13H17ClN2O/c1-3-16(4-2)7-8-17-13-6-5-12(14)9-11(13)10-15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyHGTNQWIKKJEBOT-UHFFFAOYSA-N
XLogP2.93
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(diethylamino)ethoxy]-5-(trifluoromethyl)benzonitrile
CID 61102860
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
2-(3-aminopropoxy)-5-chlorobenzonitrile
CID 62493723
5-chloro-2-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 22682440
5-chloro-2-(2-phenoxyethoxy)benzonitrile
CID 20989483
(1R)-1-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]ethanol
CID 63364400
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 42297527
2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N,N-diethylethanamine
CID 39291785
4-chloro-2-pentoxybenzonitrile
CID 63094612
3-[2-(diethylamino)ethoxy]pyridine-4-carbonitrile
CID 114287930
5-chloro-2-[2-(3-methoxyphenoxy)ethoxy]benzonitrile
CID 22683934
N-[[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 43278002

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile?
The IUPAC name of 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile (CID 22685106) is 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile.
What is the SMILES notation for 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile?
The canonical SMILES for 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile is CCN(CC)CCOc1ccc(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile?
The InChIKey is HGTNQWIKKJEBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-3-16(4-2)7-8-17-13-6-5-12(14)9-11(13)10-15/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile?
5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile has a molecular weight of 252.75 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(diethylamino)ethoxy]benzonitrile is sourced from PubChem (CID 22685106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).