2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile

C12H16N2O2 — CID 171857996

IUPAC2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile
SMILESCNCC(O)C(O)c1c(C)cccc1C#N
InChIInChI=1S/C12H16N2O2/c1-8-4-3-5-9(6-13)11(8)12(16)10(15)7-14-2/h3-5,10,12,14-16H,7H2,1-2H3
InChIKeyZCYOHWKOTDNTIB-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.48
Rot. Bonds4

About 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile

2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile (PubChem CID 171857996) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile
PubChem CID171857996
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile
SMILESCNCC(O)C(O)c1c(C)cccc1C#N
InChIInChI=1S/C12H16N2O2/c1-8-4-3-5-9(6-13)11(8)12(16)10(15)7-14-2/h3-5,10,12,14-16H,7H2,1-2H3
InChIKeyZCYOHWKOTDNTIB-UHFFFAOYSA-N
XLogP0.48
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile
CID 170828080
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774
2-amino-6-[1,2-dihydroxy-3-(methylamino)propyl]benzonitrile
CID 171857933
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
1-anthracen-9-yl-3-(methylamino)propane-1,2-diol
CID 171858963
2-[(2-ethyl-4-hydroxybutyl)amino]-3-methylbenzonitrile
CID 107107074
2-amino-5-[1,2-dihydroxy-3-(methylamino)propyl]pyridine-3-carbonitrile
CID 171858087
2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile
CID 107107180
3-methyl-2-[3-(methylamino)prop-1-enyl]benzonitrile
CID 169473618
2-methylbenzonitrile
CID 162098401
3-(methylamino)-1-(2,4,6-trichlorophenyl)propane-1,2-diol
CID 171859145
3-(methylamino)-1-naphthalen-1-ylpropane-1,2-diol
CID 171858135

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile?
The IUPAC name of 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile (CID 171857996) is 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile.
What is the SMILES notation for 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile?
The canonical SMILES for 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile is CNCC(O)C(O)c1c(C)cccc1C#N.
What is the InChIKey of 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile?
The InChIKey is ZCYOHWKOTDNTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-4-3-5-9(6-13)11(8)12(16)10(15)7-14-2/h3-5,10,12,14-16H,7H2,1-2H3.
What are the key properties of 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile?
2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile has a molecular weight of 220.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile is sourced from PubChem (CID 171857996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).