3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile

C21H25ClN2O — CID 123612338

IUPAC3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile
SMILESCCCCN(CCCC)c1cc(C#N)cc(Cl)c1Oc1ccccc1
InChIInChI=1S/C21H25ClN2O/c1-3-5-12-24(13-6-4-2)20-15-17(16-23)14-19(22)21(20)25-18-10-8-7-9-11-18/h7-11,14-15H,3-6,12-13H2,1-2H3
InChIKeyYGPWCVLZZQZZLS-UHFFFAOYSA-N
MW356.90 g/mol
LogP6.41
Rot. Bonds9

About 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile

3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile (PubChem CID 123612338) has the molecular formula C21H25ClN2O and a molecular weight of 356.90 g/mol. Its IUPAC name is 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile
PubChem CID123612338
Molecular FormulaC21H25ClN2O
Molecular Weight356.90 g/mol
Exact Mass356.17
IUPAC Name3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile
SMILESCCCCN(CCCC)c1cc(C#N)cc(Cl)c1Oc1ccccc1
InChIInChI=1S/C21H25ClN2O/c1-3-5-12-24(13-6-4-2)20-15-17(16-23)14-19(22)21(20)25-18-10-8-7-9-11-18/h7-11,14-15H,3-6,12-13H2,1-2H3
InChIKeyYGPWCVLZZQZZLS-UHFFFAOYSA-N
XLogP6.41
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.90
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile?
The IUPAC name of 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile (CID 123612338) is 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile.
What is the SMILES notation for 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile?
The canonical SMILES for 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile is CCCCN(CCCC)c1cc(C#N)cc(Cl)c1Oc1ccccc1.
What is the InChIKey of 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile?
The InChIKey is YGPWCVLZZQZZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O/c1-3-5-12-24(13-6-4-2)20-15-17(16-23)14-19(22)21(20)25-18-10-8-7-9-11-18/h7-11,14-15H,3-6,12-13H2,1-2H3.
What are the key properties of 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile?
3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile has a molecular weight of 356.90 g/mol, XLogP of 6.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(dibutylamino)-4-phenoxybenzonitrile is sourced from PubChem (CID 123612338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).