4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile

C11H15N3O — CID 104711374

IUPAC4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
SMILESCOCC(C)Nc1cc(C#N)ccc1N
InChIInChI=1S/C11H15N3O/c1-8(7-15-2)14-11-5-9(6-12)3-4-10(11)13/h3-5,8,14H,7,13H2,1-2H3
InChIKeyQGEHTCDPRWNAEK-UHFFFAOYSA-N
MW205.26 g/mol
LogP1.59
Rot. Bonds4

About 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile

4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile (PubChem CID 104711374) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
PubChem CID104711374
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile
SMILESCOCC(C)Nc1cc(C#N)ccc1N
InChIInChI=1S/C11H15N3O/c1-8(7-15-2)14-11-5-9(6-12)3-4-10(11)13/h3-5,8,14H,7,13H2,1-2H3
InChIKeyQGEHTCDPRWNAEK-UHFFFAOYSA-N
XLogP1.59
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-1-methoxypropan-2-yl]amino]-4-methylbenzonitrile
CID 94474811
4-amino-3-(propan-2-ylamino)benzonitrile
CID 104711363
4-amino-3-(4-methylhexan-2-ylamino)benzonitrile
CID 104712068
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
4-amino-3-(1-pyrrolidin-1-ylpropan-2-ylamino)benzonitrile
CID 104711678
4-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827513
4-amino-3-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 104711661
3-fluoro-5-(1-methoxypropan-2-ylamino)-4-methylbenzonitrile
CID 62534320
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
2-(1-methoxypropan-2-ylamino)benzonitrile
CID 43180296
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
methyl 2-(2-amino-5-cyanoanilino)-2-phenylacetate
CID 104711840

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile?
The IUPAC name of 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile (CID 104711374) is 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile is COCC(C)Nc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile?
The InChIKey is QGEHTCDPRWNAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-8(7-15-2)14-11-5-9(6-12)3-4-10(11)13/h3-5,8,14H,7,13H2,1-2H3.
What are the key properties of 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile?
4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile has a molecular weight of 205.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-methoxypropan-2-ylamino)benzonitrile is sourced from PubChem (CID 104711374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).