5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile

C11H15N3O3 — CID 107845679

IUPAC5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
SMILESN#Cc1cc(N)ccc1NC(CO)(CO)CO
InChIInChI=1S/C11H15N3O3/c12-4-8-3-9(13)1-2-10(8)14-11(5-15,6-16)7-17/h1-3,14-17H,5-7,13H2
InChIKeyHLOZXZVLOUHSAR-UHFFFAOYSA-N
MW237.26 g/mol
LogP-0.73
Rot. Bonds5

About 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile

5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile (PubChem CID 107845679) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
PubChem CID107845679
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
SMILESN#Cc1cc(N)ccc1NC(CO)(CO)CO
InChIInChI=1S/C11H15N3O3/c12-4-8-3-9(13)1-2-10(8)14-11(5-15,6-16)7-17/h1-3,14-17H,5-7,13H2
InChIKeyHLOZXZVLOUHSAR-UHFFFAOYSA-N
XLogP-0.73
TPSA122.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66168200
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CID 114893703
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 114008231
5-amino-2-(2,2,2-trifluoroethylamino)benzonitrile
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5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-3-carbonitrile
CID 107845850
5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 55087026
2-(4-amino-2-cyanoanilino)-N,N-dimethylacetamide
CID 61296173
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
5-amino-2-(hydroxymethyl)benzonitrile
CID 91883278
5-amino-2-(cyclopentylmethylamino)benzonitrile
CID 61296175

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile?
The IUPAC name of 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile (CID 107845679) is 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile?
The canonical SMILES for 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile is N#Cc1cc(N)ccc1NC(CO)(CO)CO.
What is the InChIKey of 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile?
The InChIKey is HLOZXZVLOUHSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c12-4-8-3-9(13)1-2-10(8)14-11(5-15,6-16)7-17/h1-3,14-17H,5-7,13H2.
What are the key properties of 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile?
5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile has a molecular weight of 237.26 g/mol, XLogP of -0.73, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile is sourced from PubChem (CID 107845679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).