2-amino-3-pentoxybenzonitrile

C12H16N2O — CID 104717212

IUPAC2-amino-3-pentoxybenzonitrile
SMILESCCCCCOc1cccc(C#N)c1N
InChIInChI=1S/C12H16N2O/c1-2-3-4-8-15-11-7-5-6-10(9-13)12(11)14/h5-7H,2-4,8,14H2,1H3
InChIKeyGNZCXGBBODOGDG-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.71
Rot. Bonds5

About 2-amino-3-pentoxybenzonitrile

2-amino-3-pentoxybenzonitrile (PubChem CID 104717212) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-amino-3-pentoxybenzonitrile.

Molecular Properties

Compound Name2-amino-3-pentoxybenzonitrile
PubChem CID104717212
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-amino-3-pentoxybenzonitrile
SMILESCCCCCOc1cccc(C#N)c1N
InChIInChI=1S/C12H16N2O/c1-2-3-4-8-15-11-7-5-6-10(9-13)12(11)14/h5-7H,2-4,8,14H2,1H3
InChIKeyGNZCXGBBODOGDG-UHFFFAOYSA-N
XLogP2.71
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-ethoxybenzonitrile
CID 82014474
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
2-amino-3-(3-morpholin-4-ylpropoxy)benzonitrile
CID 174668290
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-amino-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 104717167
2-bromo-3-propoxybenzonitrile
CID 172915392
2-amino-3-(2-methoxyphenoxy)benzonitrile
CID 104717142
2-chloro-6-hexoxybenzonitrile
CID 63513082
2-octoxyaniline
CID 14747235
2-butoxy-6-fluoroaniline
CID 60790205
(2-cyanophenyl) 2-octoxybenzoate
CID 150082093
2-amino-3-(1-methoxypropan-2-yloxy)benzonitrile
CID 104717253

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-pentoxybenzonitrile?
The IUPAC name of 2-amino-3-pentoxybenzonitrile (CID 104717212) is 2-amino-3-pentoxybenzonitrile.
What is the SMILES notation for 2-amino-3-pentoxybenzonitrile?
The canonical SMILES for 2-amino-3-pentoxybenzonitrile is CCCCCOc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-pentoxybenzonitrile?
The InChIKey is GNZCXGBBODOGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-2-3-4-8-15-11-7-5-6-10(9-13)12(11)14/h5-7H,2-4,8,14H2,1H3.
What are the key properties of 2-amino-3-pentoxybenzonitrile?
2-amino-3-pentoxybenzonitrile has a molecular weight of 204.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-pentoxybenzonitrile is sourced from PubChem (CID 104717212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).