5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile

C11H15N3O2 — CID 66168200

IUPAC5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
SMILESCC(O)(CO)CNc1ccc(N)cc1C#N
InChIInChI=1S/C11H15N3O2/c1-11(16,7-15)6-14-10-3-2-9(13)4-8(10)5-12/h2-4,14-16H,6-7,13H2,1H3
InChIKeyPBCTTWXGNNVVMB-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.30
Rot. Bonds4

About 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile

5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile (PubChem CID 66168200) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
PubChem CID66168200
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
SMILESCC(O)(CO)CNc1ccc(N)cc1C#N
InChIInChI=1S/C11H15N3O2/c1-11(16,7-15)6-14-10-3-2-9(13)4-8(10)5-12/h2-4,14-16H,6-7,13H2,1H3
InChIKeyPBCTTWXGNNVVMB-UHFFFAOYSA-N
XLogP0.30
TPSA102.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
CID 61295779
3-(4-amino-2-chloroanilino)-2-methylpropane-1,2-diol
CID 66169047
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 107845679
4-chloro-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66170546
5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
CID 82708010
5-amino-2-[(3-methyl-2-propan-2-ylbutyl)amino]benzonitrile
CID 102903567
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
2-(4-amino-2-cyanoanilino)-N,N-dimethylacetamide
CID 61296173
methyl 3-(4-amino-2-cyanoanilino)propanoate
CID 61295014
5-amino-2-(4-hydroxypentylamino)benzonitrile
CID 106119805

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile (CID 66168200) is 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile is CC(O)(CO)CNc1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile?
The InChIKey is PBCTTWXGNNVVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-11(16,7-15)6-14-10-3-2-9(13)4-8(10)5-12/h2-4,14-16H,6-7,13H2,1H3.
What are the key properties of 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile?
5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile has a molecular weight of 221.26 g/mol, XLogP of 0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile is sourced from PubChem (CID 66168200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).