4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile

C13H19N3O — CID 104712165

IUPAC4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
SMILESCC(C)OCCN(C)c1cc(C#N)ccc1N
InChIInChI=1S/C13H19N3O/c1-10(2)17-7-6-16(3)13-8-11(9-14)4-5-12(13)15/h4-5,8,10H,6-7,15H2,1-3H3
InChIKeyIFSHAQCKBQWJJD-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.00
Rot. Bonds5

About 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile

4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile (PubChem CID 104712165) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
PubChem CID104712165
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
SMILESCC(C)OCCN(C)c1cc(C#N)ccc1N
InChIInChI=1S/C13H19N3O/c1-10(2)17-7-6-16(3)13-8-11(9-14)4-5-12(13)15/h4-5,8,10H,6-7,15H2,1-3H3
InChIKeyIFSHAQCKBQWJJD-UHFFFAOYSA-N
XLogP2.00
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 81058264
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
CID 115127340
4-amino-3-[2-cyclopentylethyl(methyl)amino]benzonitrile
CID 115127341
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503
4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 114089060
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 104711530
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile
CID 115127345

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile (CID 104712165) is 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile is CC(C)OCCN(C)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile?
The InChIKey is IFSHAQCKBQWJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-10(2)17-7-6-16(3)13-8-11(9-14)4-5-12(13)15/h4-5,8,10H,6-7,15H2,1-3H3.
What are the key properties of 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile?
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile is sourced from PubChem (CID 104712165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).