4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile

C13H18N2O2 — CID 103482555

IUPAC4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCOCCN
InChIInChI=1S/C13H18N2O2/c1-10-7-12(9-15)8-11(2)13(10)17-6-5-16-4-3-14/h7-8H,3-6,14H2,1-2H3
InChIKeyUBKPPSJWYUXIBN-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.53
Rot. Bonds6

About 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile

4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile (PubChem CID 103482555) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
PubChem CID103482555
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCOCCN
InChIInChI=1S/C13H18N2O2/c1-10-7-12(9-15)8-11(2)13(10)17-6-5-16-4-3-14/h7-8H,3-6,14H2,1-2H3
InChIKeyUBKPPSJWYUXIBN-UHFFFAOYSA-N
XLogP1.53
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
CID 113326406
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
3,5-dimethyl-4-(2-propan-2-ylsulfonylethoxy)benzonitrile
CID 106724797
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
3,5-dimethyl-4-[2-(2-methylpyrazol-3-yl)ethoxy]benzonitrile
CID 103002570
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384
potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide
CID 65470810
2-(4-cyano-2,6-dimethylphenoxy)acetic acid
CID 65455986

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile (CID 103482555) is 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1OCCOCCN.
What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile?
The InChIKey is UBKPPSJWYUXIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-7-12(9-15)8-11(2)13(10)17-6-5-16-4-3-14/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile?
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 103482555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).