2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile

C15H22N2O — CID 114097999

IUPAC2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile
SMILESCc1cc(NCCCOCC(C)C)ccc1C#N
InChIInChI=1S/C15H22N2O/c1-12(2)11-18-8-4-7-17-15-6-5-14(10-16)13(3)9-15/h5-6,9,12,17H,4,7-8,11H2,1-3H3
InChIKeyBPLIYZWBROGDER-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.34
Rot. Bonds7

About 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile

2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile (PubChem CID 114097999) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile
PubChem CID114097999
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile
SMILESCc1cc(NCCCOCC(C)C)ccc1C#N
InChIInChI=1S/C15H22N2O/c1-12(2)11-18-8-4-7-17-15-6-5-14(10-16)13(3)9-15/h5-6,9,12,17H,4,7-8,11H2,1-3H3
InChIKeyBPLIYZWBROGDER-UHFFFAOYSA-N
XLogP3.34
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.34
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

2-methyl-4-(2-propan-2-yloxyethylamino)benzonitrile
CID 104761629
4-(4-methoxybutylamino)-2-methylbenzonitrile
CID 81273563
6-methyl-2-[3-(2-methylpropoxy)propylamino]pyridine-3-carbonitrile
CID 103801614
4-[(3-methoxy-2-methylpropyl)amino]-2-methylbenzonitrile
CID 81273137
2-methyl-4-(2-piperidin-4-yloxyethylamino)benzonitrile
CID 81278669
3-[3-(2-methylpropoxy)propylamino]pyridazine-4-carbonitrile
CID 114097998
2-methyl-4-(2-phenylethylamino)benzonitrile
CID 81273543
3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
CID 107107299
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
2-methyl-4-(2-methylpropoxy)benzonitrile
CID 80502714
4-[(2-amino-3-hydroxybutyl)amino]-2-methylbenzonitrile
CID 81279522
2-methyl-4-[2-(oxolan-2-yl)ethylamino]benzonitrile
CID 81273129

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile?
The IUPAC name of 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile (CID 114097999) is 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile?
The canonical SMILES for 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile is Cc1cc(NCCCOCC(C)C)ccc1C#N.
What is the InChIKey of 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile?
The InChIKey is BPLIYZWBROGDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(2)11-18-8-4-7-17-15-6-5-14(10-16)13(3)9-15/h5-6,9,12,17H,4,7-8,11H2,1-3H3.
What are the key properties of 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile?
2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile has a molecular weight of 246.35 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(2-methylpropoxy)propylamino]benzonitrile is sourced from PubChem (CID 114097999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).