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

C13H17ClN2O — CID 63092721

IUPAC4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile
SMILESCCN(c1cc(Cl)ccc1C#N)C(C)COC
InChIInChI=1S/C13H17ClN2O/c1-4-16(10(2)9-17-3)13-7-12(14)6-5-11(13)8-15/h5-7,10H,4,9H2,1-3H3
InChIKeyYGQNNEOGSKYWTL-UHFFFAOYSA-N
MW252.75 g/mol
LogP3.07
Rot. Bonds5

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

4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile (PubChem CID 63092721) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile
PubChem CID63092721
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile
SMILESCCN(c1cc(Cl)ccc1C#N)C(C)COC
InChIInChI=1S/C13H17ClN2O/c1-4-16(10(2)9-17-3)13-7-12(14)6-5-11(13)8-15/h5-7,10H,4,9H2,1-3H3
InChIKeyYGQNNEOGSKYWTL-UHFFFAOYSA-N
XLogP3.07
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile (CID 63092721) is 4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile is CCN(c1cc(Cl)ccc1C#N)C(C)COC.
What is the InChIKey of 4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile?
The InChIKey is YGQNNEOGSKYWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-4-16(10(2)9-17-3)13-7-12(14)6-5-11(13)8-15/h5-7,10H,4,9H2,1-3H3.
What are the key properties of 4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile?
4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile has a molecular weight of 252.75 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 63092721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).