4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile

C15H22N2O2 — CID 104848351

IUPAC4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile
SMILESCCC(CC)(CO)CNc1ccc(C#N)cc1OC
InChIInChI=1S/C15H22N2O2/c1-4-15(5-2,11-18)10-17-13-7-6-12(9-16)8-14(13)19-3/h6-8,17-18H,4-5,10-11H2,1-3H3
InChIKeyJJMRKYDIXZROOB-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.78
Rot. Bonds7

About 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile

4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile (PubChem CID 104848351) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile
PubChem CID104848351
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile
SMILESCCC(CC)(CO)CNc1ccc(C#N)cc1OC
InChIInChI=1S/C15H22N2O2/c1-4-15(5-2,11-18)10-17-13-7-6-12(9-16)8-14(13)19-3/h6-8,17-18H,4-5,10-11H2,1-3H3
InChIKeyJJMRKYDIXZROOB-UHFFFAOYSA-N
XLogP2.78
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyano-2-methoxyphenyl)-2,2-dimethylbutanamide
CID 113460379
2-ethyl-2-[(2-methoxyanilino)methyl]butan-1-ol
CID 81410769
4-(4-hydroxybutylamino)-3-methoxybenzonitrile
CID 104848657
N-[4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-methoxyphenyl]acetamide
CID 81399723
N-tert-butyl-2-(4-cyano-2-methoxyanilino)acetamide
CID 104848764
4-(heptylamino)-3-methoxybenzonitrile
CID 104848308
2-(4-cyano-2-methoxyanilino)-N-pentan-2-ylacetamide
CID 104843738
5-(4-cyano-2-methoxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 104833873
3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4-methoxybenzamide
CID 81412848
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
2-[(2,4-dibromo-5-methoxyanilino)methyl]-2-ethylbutan-1-ol
CID 103412147
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661

Frequently Asked Questions

What is the IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile?
The IUPAC name of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile (CID 104848351) is 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile?
The canonical SMILES for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile is CCC(CC)(CO)CNc1ccc(C#N)cc1OC.
What is the InChIKey of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile?
The InChIKey is JJMRKYDIXZROOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-4-15(5-2,11-18)10-17-13-7-6-12(9-16)8-14(13)19-3/h6-8,17-18H,4-5,10-11H2,1-3H3.
What are the key properties of 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile?
4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile has a molecular weight of 262.35 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-methoxybenzonitrile is sourced from PubChem (CID 104848351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).