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

C13H18N2O — CID 107658267

IUPAC4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
SMILESCc1ccc(C#N)cc1OCCNC(C)C
InChIInChI=1S/C13H18N2O/c1-10(2)15-6-7-16-13-8-12(9-14)5-4-11(13)3/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeyUSQAMIAGHJEBSU-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.24
Rot. Bonds5

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

4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile (PubChem CID 107658267) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
PubChem CID107658267
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
SMILESCc1ccc(C#N)cc1OCCNC(C)C
InChIInChI=1S/C13H18N2O/c1-10(2)15-6-7-16-13-8-12(9-14)5-4-11(13)3/h4-5,8,10,15H,6-7H2,1-3H3
InChIKeyUSQAMIAGHJEBSU-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-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 62347454
3-methyl-4-[3-(propan-2-ylamino)propoxy]benzonitrile
CID 55065593
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
CID 59749252
CID 59749252
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile?
The IUPAC name of 4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile (CID 107658267) is 4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile.
What is the SMILES notation for 4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile?
The canonical SMILES for 4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile is Cc1ccc(C#N)cc1OCCNC(C)C.
What is the InChIKey of 4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile?
The InChIKey is USQAMIAGHJEBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(2)15-6-7-16-13-8-12(9-14)5-4-11(13)3/h4-5,8,10,15H,6-7H2,1-3H3.
What are the key properties of 4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile?
4-methyl-3-[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 4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile is sourced from PubChem (CID 107658267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).