2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile

C11H15N3O3 — CID 114008231

IUPAC2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC(CO)(CO)CO)cc1N
InChIInChI=1S/C11H15N3O3/c12-4-8-1-2-9(3-10(8)13)14-11(5-15,6-16)7-17/h1-3,14-17H,5-7,13H2
InChIKeyLHAMPVIEUZTOOX-UHFFFAOYSA-N
MW237.26 g/mol
LogP-0.73
Rot. Bonds5

About 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile

2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile (PubChem CID 114008231) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
PubChem CID114008231
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC(CO)(CO)CO)cc1N
InChIInChI=1S/C11H15N3O3/c12-4-8-1-2-9(3-10(8)13)14-11(5-15,6-16)7-17/h1-3,14-17H,5-7,13H2
InChIKeyLHAMPVIEUZTOOX-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-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 107845679
3-(3-amino-4-cyanoanilino)-3-methylbutanamide
CID 106095552
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865829
2-(4-amino-3-methylanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 23104610
3-(3-amino-4-cyanoanilino)-2,2-dimethylpropanamide
CID 106275070
2-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzonitrile
CID 114149087
2-(3-amino-4-cyanoanilino)ethylurea
CID 83116890
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-3-carbonitrile
CID 107845850
2-amino-4-(octylamino)benzonitrile
CID 115566143
2-amino-4-[(3-methylcyclopentyl)methylamino]benzonitrile
CID 107411184

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile?
The IUPAC name of 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile (CID 114008231) is 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile.
What is the SMILES notation for 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile?
The canonical SMILES for 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile is N#Cc1ccc(NC(CO)(CO)CO)cc1N.
What is the InChIKey of 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile?
The InChIKey is LHAMPVIEUZTOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c12-4-8-1-2-9(3-10(8)13)14-11(5-15,6-16)7-17/h1-3,14-17H,5-7,13H2.
What are the key properties of 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile?
2-amino-4-[[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 2-amino-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile is sourced from PubChem (CID 114008231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).