2-amino-5-hydroxy-4-methylbenzonitrile;ethane

C14H26N2O — CID 143940980

IUPAC2-amino-5-hydroxy-4-methylbenzonitrile;ethane
SMILESCC.CC.CC.Cc1cc(N)c(C#N)cc1O
InChIInChI=1S/C8H8N2O.3C2H6/c1-5-2-7(10)6(4-9)3-8(5)11;3*1-2/h2-3,11H,10H2,1H3;3*1-2H3
InChIKeyAOTIZQWTJXJDTN-UHFFFAOYSA-N
MW238.37 g/mol
LogP4.23
Rot. Bonds

About 2-amino-5-hydroxy-4-methylbenzonitrile;ethane

2-amino-5-hydroxy-4-methylbenzonitrile;ethane (PubChem CID 143940980) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-amino-5-hydroxy-4-methylbenzonitrile;ethane.

Molecular Properties

Compound Name2-amino-5-hydroxy-4-methylbenzonitrile;ethane
PubChem CID143940980
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name2-amino-5-hydroxy-4-methylbenzonitrile;ethane
SMILESCC.CC.CC.Cc1cc(N)c(C#N)cc1O
InChIInChI=1S/C8H8N2O.3C2H6/c1-5-2-7(10)6(4-9)3-8(5)11;3*1-2/h2-3,11H,10H2,1H3;3*1-2H3
InChIKeyAOTIZQWTJXJDTN-UHFFFAOYSA-N
XLogP4.23
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-iodo-4-methylbenzonitrile
CID 147196701
2-chloro-4-hydroxy-5-methylbenzonitrile;ethane
CID 145267621
5-acetyl-2-amino-4-hydroxybenzonitrile
CID 2786704
2-amino-5-ethylsulfanyl-4-methylbenzonitrile
CID 130570159
4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile
CID 130033869
2-amino-5-butanoyl-4-hydroxybenzonitrile
CID 14175572
2-amino-5-methylbenzene-1,4-diol
CID 14549398
4-bromo-5-hydroxy-2-methylbenzonitrile
CID 131314645
3-amino-2-hydroxy-5-methylbenzonitrile
CID 171018045
2-amino-4-(2-chloroacetyl)-5-methylbenzonitrile
CID 171013585
4-tert-butyl-5-hydroxy-2-methylbenzonitrile
CID 117281522
4-(4-hydroxy-3-methylphenyl)-2-methylbenzonitrile
CID 141464869

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-hydroxy-4-methylbenzonitrile;ethane?
The IUPAC name of 2-amino-5-hydroxy-4-methylbenzonitrile;ethane (CID 143940980) is 2-amino-5-hydroxy-4-methylbenzonitrile;ethane.
What is the SMILES notation for 2-amino-5-hydroxy-4-methylbenzonitrile;ethane?
The canonical SMILES for 2-amino-5-hydroxy-4-methylbenzonitrile;ethane is CC.CC.CC.Cc1cc(N)c(C#N)cc1O.
What is the InChIKey of 2-amino-5-hydroxy-4-methylbenzonitrile;ethane?
The InChIKey is AOTIZQWTJXJDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O.3C2H6/c1-5-2-7(10)6(4-9)3-8(5)11;3*1-2/h2-3,11H,10H2,1H3;3*1-2H3.
What are the key properties of 2-amino-5-hydroxy-4-methylbenzonitrile;ethane?
2-amino-5-hydroxy-4-methylbenzonitrile;ethane has a molecular weight of 238.37 g/mol, XLogP of 4.23, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-hydroxy-4-methylbenzonitrile;ethane is sourced from PubChem (CID 143940980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).