2-(2-hydroxybutylamino)-3-methoxybenzonitrile

C12H16N2O2 — CID 107467370

IUPAC2-(2-hydroxybutylamino)-3-methoxybenzonitrile
SMILESCCC(O)CNc1c(C#N)cccc1OC
InChIInChI=1S/C12H16N2O2/c1-3-10(15)8-14-12-9(7-13)5-4-6-11(12)16-2/h4-6,10,14-15H,3,8H2,1-2H3
InChIKeyJNQYQTVMMIEBKD-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.75
Rot. Bonds5

About 2-(2-hydroxybutylamino)-3-methoxybenzonitrile

2-(2-hydroxybutylamino)-3-methoxybenzonitrile (PubChem CID 107467370) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2-hydroxybutylamino)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(2-hydroxybutylamino)-3-methoxybenzonitrile
PubChem CID107467370
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(2-hydroxybutylamino)-3-methoxybenzonitrile
SMILESCCC(O)CNc1c(C#N)cccc1OC
InChIInChI=1S/C12H16N2O2/c1-3-10(15)8-14-12-9(7-13)5-4-6-11(12)16-2/h4-6,10,14-15H,3,8H2,1-2H3
InChIKeyJNQYQTVMMIEBKD-UHFFFAOYSA-N
XLogP1.75
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-diethoxyethylamino)-3-methoxybenzonitrile
CID 107467407
ethyl 3-(2-cyano-6-methoxyanilino)-2-methylpropanoate
CID 107467674
2-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-methoxybenzonitrile
CID 107467634
2-amino-3-(2-cyano-6-methoxyanilino)propanamide
CID 107468750
2-(but-2-ynylamino)-3-methoxybenzonitrile
CID 107467432
2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427
2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
CID 107467521
methyl 3-amino-2-(2-cyano-6-methoxyanilino)propanoate
CID 114242386
(2S)-2-amino-N-(2-cyano-6-methoxyphenyl)-3-methylpentanamide
CID 107467870
3-methoxy-2-[2-(2-methoxyethoxy)ethylamino]benzonitrile
CID 107467475
2-[(3,5-dibromo-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107741174
2-[(3,4-difluorophenyl)methylamino]-3-methoxybenzonitrile
CID 107466691

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybutylamino)-3-methoxybenzonitrile?
The IUPAC name of 2-(2-hydroxybutylamino)-3-methoxybenzonitrile (CID 107467370) is 2-(2-hydroxybutylamino)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(2-hydroxybutylamino)-3-methoxybenzonitrile?
The canonical SMILES for 2-(2-hydroxybutylamino)-3-methoxybenzonitrile is CCC(O)CNc1c(C#N)cccc1OC.
What is the InChIKey of 2-(2-hydroxybutylamino)-3-methoxybenzonitrile?
The InChIKey is JNQYQTVMMIEBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-10(15)8-14-12-9(7-13)5-4-6-11(12)16-2/h4-6,10,14-15H,3,8H2,1-2H3.
What are the key properties of 2-(2-hydroxybutylamino)-3-methoxybenzonitrile?
2-(2-hydroxybutylamino)-3-methoxybenzonitrile has a molecular weight of 220.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybutylamino)-3-methoxybenzonitrile is sourced from PubChem (CID 107467370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).