2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile

C11H15N3O2 — CID 171857933

IUPAC2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile
SMILESCNCC(O)C(O)c1cccc(N)c1C#N
InChIInChI=1S/C11H15N3O2/c1-14-6-10(15)11(16)7-3-2-4-9(13)8(7)5-12/h2-4,10-11,14-16H,6,13H2,1H3
InChIKeyBBIQOKSXKSCBLW-UHFFFAOYSA-N
MW221.26 g/mol
LogP-0.25
Rot. Bonds4

About 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile

2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile (PubChem CID 171857933) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile.

Molecular Properties

Compound Name2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile
PubChem CID171857933
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile
SMILESCNCC(O)C(O)c1cccc(N)c1C#N
InChIInChI=1S/C11H15N3O2/c1-14-6-10(15)11(16)7-3-2-4-9(13)8(7)5-12/h2-4,10-11,14-16H,6,13H2,1H3
InChIKeyBBIQOKSXKSCBLW-UHFFFAOYSA-N
XLogP-0.25
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 ≤ 5-0.25
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

2-amino-6-(4-amino-1,2-dihydroxybutyl)benzonitrile
CID 171881237
1-(3-amino-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171857750
S-[3-(3-amino-2-cyanophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170821914
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135
1-(3-bromo-2-hydroxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859236
1-(2-fluoro-3-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859159
2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile
CID 171857996
1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858474
1-(4-aminophenyl)-3-(methylamino)propane-1,2-diol
CID 171857462
3-[1,2-dihydroxy-3-(methylamino)propyl]-2-fluorobenzoic acid
CID 171858209
5-[1,2-dihydroxy-3-(methylamino)propyl]naphthalene-1-carboxylic acid
CID 171858908
1-(1H-benzimidazol-4-yl)-3-(methylamino)propane-1,2-diol
CID 171858106

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile?
The IUPAC name of 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile (CID 171857933) is 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile.
What is the SMILES notation for 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile?
The canonical SMILES for 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile is CNCC(O)C(O)c1cccc(N)c1C#N.
What is the InChIKey of 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile?
The InChIKey is BBIQOKSXKSCBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-14-6-10(15)11(16)7-3-2-4-9(13)8(7)5-12/h2-4,10-11,14-16H,6,13H2,1H3.
What are the key properties of 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile?
2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile has a molecular weight of 221.26 g/mol, XLogP of -0.25, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile is sourced from PubChem (CID 171857933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).