2-(hexan-2-ylamino)-3-methoxybenzonitrile

C14H20N2O — CID 107466667

IUPAC2-(hexan-2-ylamino)-3-methoxybenzonitrile
SMILESCCCCC(C)Nc1c(C#N)cccc1OC
InChIInChI=1S/C14H20N2O/c1-4-5-7-11(2)16-14-12(10-15)8-6-9-13(14)17-3/h6,8-9,11,16H,4-5,7H2,1-3H3
InChIKeyLYBKJNXMNKKQBN-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.56
Rot. Bonds6

About 2-(hexan-2-ylamino)-3-methoxybenzonitrile

2-(hexan-2-ylamino)-3-methoxybenzonitrile (PubChem CID 107466667) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 2-(hexan-2-ylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(hexan-2-ylamino)-3-methoxybenzonitrile
PubChem CID107466667
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name2-(hexan-2-ylamino)-3-methoxybenzonitrile
SMILESCCCCC(C)Nc1c(C#N)cccc1OC
InChIInChI=1S/C14H20N2O/c1-4-5-7-11(2)16-14-12(10-15)8-6-9-13(14)17-3/h6,8-9,11,16H,4-5,7H2,1-3H3
InChIKeyLYBKJNXMNKKQBN-UHFFFAOYSA-N
XLogP3.56
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-ethoxypropan-2-ylamino)-3-methoxybenzonitrile
CID 107466942
3-methoxy-2-(1-phenylpropan-2-ylamino)benzonitrile
CID 107466700
2-(1-cyclopropylbutylamino)-3-methoxybenzonitrile
CID 114275975
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
tert-butyl N-[2-(2-cyano-6-methoxyanilino)propyl]carbamate
CID 107466574
3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 107466869
2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
1-butyl-3-(2-cyano-6-methoxyphenyl)urea
CID 107467258
2-[1-(4-bromophenyl)propylamino]-3-methoxybenzonitrile
CID 107466745
2-[1-(furan-2-yl)propylamino]-3-methoxybenzonitrile
CID 107466817
2-(heptan-2-ylamino)benzonitrile
CID 43100327
methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
CID 114242386

Frequently Asked Questions

What is the IUPAC name of 2-(hexan-2-ylamino)-3-methoxybenzonitrile?
The IUPAC name of 2-(hexan-2-ylamino)-3-methoxybenzonitrile (CID 107466667) is 2-(hexan-2-ylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(hexan-2-ylamino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(hexan-2-ylamino)-3-methoxybenzonitrile is CCCCC(C)Nc1c(C#N)cccc1OC.
What is the InChIKey of 2-(hexan-2-ylamino)-3-methoxybenzonitrile?
The InChIKey is LYBKJNXMNKKQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-5-7-11(2)16-14-12(10-15)8-6-9-13(14)17-3/h6,8-9,11,16H,4-5,7H2,1-3H3.
What are the key properties of 2-(hexan-2-ylamino)-3-methoxybenzonitrile?
2-(hexan-2-ylamino)-3-methoxybenzonitrile has a molecular weight of 232.33 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexan-2-ylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 107466667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).