3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile

C13H18N2O — CID 62347454

IUPAC3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile
SMILESCc1cc(C#N)ccc1OCCNC(C)C
InChIInChI=1S/C13H18N2O/c1-10(2)15-6-7-16-13-5-4-12(9-14)8-11(13)3/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeySQDAZWOMZZMHJF-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.24
Rot. Bonds5

About 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile

3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile (PubChem CID 62347454) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile
PubChem CID62347454
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile
SMILESCc1cc(C#N)ccc1OCCNC(C)C
InChIInChI=1S/C13H18N2O/c1-10(2)15-6-7-16-13-5-4-12(9-14)8-11(13)3/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeySQDAZWOMZZMHJF-UHFFFAOYSA-N
XLogP2.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 55065593
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
4-[2-(propan-2-ylamino)ethoxy]-3-(trifluoromethyl)benzonitrile
CID 115468047
3-fluoro-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 62348292
6-[2-(propan-2-ylamino)ethoxy]pyridine-3-carbonitrile
CID 62348286
2-[2-(propan-2-ylamino)ethoxy]pyridine-4-carbonitrile
CID 62348007
3-(4-bromo-2-methylphenoxy)-N-propan-2-ylpropan-1-amine
CID 63217089
3-bromo-4-[2-(methylamino)ethoxy]benzonitrile
CID 82801378
4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
CID 104930204
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
CID 59749252
CID 59749252
N-[2-(2,4-dibromophenoxy)ethyl]propan-2-amine
CID 62597711

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile?
The IUPAC name of 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile (CID 62347454) is 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile.
What is the SMILES notation for 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile?
The canonical SMILES for 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile is Cc1cc(C#N)ccc1OCCNC(C)C.
What is the InChIKey of 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile?
The InChIKey is SQDAZWOMZZMHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(2)15-6-7-16-13-5-4-12(9-14)8-11(13)3/h4-5,8,10,15H,6-7H2,1-3H3.
What are the key properties of 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile?
3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile is sourced from PubChem (CID 62347454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).