2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile

C13H17ClN2O — CID 80708433

IUPAC2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
SMILESCC(C)OCCN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-10(2)17-7-6-16(3)12-5-4-11(9-15)13(14)8-12/h4-5,8,10H,6-7H2,1-3H3
InChIKeyREMLYSUDUFUVHH-UHFFFAOYSA-N
MW252.75 g/mol
LogP3.07
Rot. Bonds5

About 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile

2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile (PubChem CID 80708433) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
PubChem CID80708433
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
SMILESCC(C)OCCN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-10(2)17-7-6-16(3)12-5-4-11(9-15)13(14)8-12/h4-5,8,10H,6-7H2,1-3H3
InChIKeyREMLYSUDUFUVHH-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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Related Compounds

2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
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2-chloro-4-[2-hydroxyethyl(methyl)amino]benzonitrile
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2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
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2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
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2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
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2-chloro-4-[methyl(2-thiophen-2-ylethyl)amino]benzonitrile
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1-N,4-dimethyl-1-N-(2-propan-2-yloxyethyl)benzene-1,3-diamine
CID 81059168
2-chloro-4-[cyclopentylmethyl(methyl)amino]benzonitrile
CID 63657360
2-chloro-4-(4-hydroxy-N-methylanilino)benzonitrile
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2-chloro-4-[3-imidazol-1-ylpropyl(methyl)amino]benzonitrile
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2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile (CID 80708433) is 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile is CC(C)OCCN(C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile?
The InChIKey is REMLYSUDUFUVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10(2)17-7-6-16(3)12-5-4-11(9-15)13(14)8-12/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile?
2-chloro-4-[methyl(2-propan-2-yloxyethyl)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 2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile is sourced from PubChem (CID 80708433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).