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

C12H15N3O2 — CID 104712170

IUPAC4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
SMILESN#Cc1ccc(N)c(N2CCOC(CO)C2)c1
InChIInChI=1S/C12H15N3O2/c13-6-9-1-2-11(14)12(5-9)15-3-4-17-10(7-15)8-16/h1-2,5,10,16H,3-4,7-8,14H2
InChIKeyQCGXQPSGFFPGDH-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.34
Rot. Bonds2

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

4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile (PubChem CID 104712170) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
PubChem CID104712170
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
SMILESN#Cc1ccc(N)c(N2CCOC(CO)C2)c1
InChIInChI=1S/C12H15N3O2/c13-6-9-1-2-11(14)12(5-9)15-3-4-17-10(7-15)8-16/h1-2,5,10,16H,3-4,7-8,14H2
InChIKeyQCGXQPSGFFPGDH-UHFFFAOYSA-N
XLogP0.34
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 97350200
[4-(4-amino-3-methylphenyl)morpholin-2-yl]methanol
CID 81206062
[4-(4-amino-2-methylphenyl)morpholin-2-yl]methanol
CID 81205635
2,3-difluoro-4-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 107934019
3-fluoro-5-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile
CID 102816958
[4-(4-amino-2-bromophenyl)morpholin-2-yl]methanol
CID 81205561
ethane;8-[2-(hydroxymethyl)morpholin-4-yl]quinoxaline-5-carbonitrile
CID 153398932
3-[2-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
CID 104720129
[(2S)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 162439692
[(2R)-4-(3-amino-4-fluorophenyl)morpholin-2-yl]methanol
CID 166940465
2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 104712992
4-amino-3-(4-hydroxypiperidin-1-yl)benzonitrile
CID 104711326

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile?
The IUPAC name of 4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile (CID 104712170) is 4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile is N#Cc1ccc(N)c(N2CCOC(CO)C2)c1.
What is the InChIKey of 4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile?
The InChIKey is QCGXQPSGFFPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c13-6-9-1-2-11(14)12(5-9)15-3-4-17-10(7-15)8-16/h1-2,5,10,16H,3-4,7-8,14H2.
What are the key properties of 4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile?
4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(hydroxymethyl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 104712170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).