2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile

C13H17N3O2 — CID 106296800

IUPAC2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC2(CO)CCOCC2)c1N
InChIInChI=1S/C13H17N3O2/c14-8-10-2-1-3-11(12(10)15)16-13(9-17)4-6-18-7-5-13/h1-3,16-17H,4-7,9,15H2
InChIKeyTYYUDMWUSWEAQS-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.09
Rot. Bonds3

About 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile

2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile (PubChem CID 106296800) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
PubChem CID106296800
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
SMILESN#Cc1cccc(NC2(CO)CCOCC2)c1N
InChIInChI=1S/C13H17N3O2/c14-8-10-2-1-3-11(12(10)15)16-13(9-17)4-6-18-7-5-13/h1-3,16-17H,4-7,9,15H2
InChIKeyTYYUDMWUSWEAQS-UHFFFAOYSA-N
XLogP1.09
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-aminoanilino)oxan-4-yl]methanol
CID 106296850
2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile
CID 106299844
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
3-bromo-4-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile
CID 114170315
2-amino-3-[(1-hydroxycyclopentyl)methylamino]benzonitrile
CID 104716841
[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
CID 106301126
[4-(4-aminoanilino)oxan-4-yl]methanol
CID 106296805
[4-(2-amino-4-fluoroanilino)oxan-4-yl]methanol
CID 106296789
2-bromo-6-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 114881424
5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 55087026
5-amino-6-[[4-(hydroxymethyl)oxan-4-yl]amino]pyridine-3-carbonitrile
CID 114169972
2-amino-3-(3-morpholin-4-ylpropylamino)benzonitrile
CID 104716278

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
The IUPAC name of 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile (CID 106296800) is 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
The canonical SMILES for 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile is N#Cc1cccc(NC2(CO)CCOCC2)c1N.
What is the InChIKey of 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
The InChIKey is TYYUDMWUSWEAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-8-10-2-1-3-11(12(10)15)16-13(9-17)4-6-18-7-5-13/h1-3,16-17H,4-7,9,15H2.
What are the key properties of 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile?
2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-(hydroxymethyl)oxan-4-yl]amino]benzonitrile is sourced from PubChem (CID 106296800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).