2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile

C11H14N2O2 — CID 170828080

IUPAC2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1C(O)C(O)CN
InChIInChI=1S/C11H14N2O2/c1-7-3-2-4-8(5-12)10(7)11(15)9(14)6-13/h2-4,9,11,14-15H,6,13H2,1H3
InChIKeyUUKFRKQANKMGJI-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.22
Rot. Bonds3

About 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile

2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile (PubChem CID 170828080) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile
PubChem CID170828080
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1C(O)C(O)CN
InChIInChI=1S/C11H14N2O2/c1-7-3-2-4-8(5-12)10(7)11(15)9(14)6-13/h2-4,9,11,14-15H,6,13H2,1H3
InChIKeyUUKFRKQANKMGJI-UHFFFAOYSA-N
XLogP0.22
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylbenzonitrile
CID 171857996
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623
3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170827987
methanamine;2-methylbenzonitrile
CID 144641248
2-methylbenzonitrile
CID 162098401
2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile
CID 131172920
3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
CID 171861659
azane;2-methylbenzonitrile
CID 158673628
2-(4-hydroxypentan-2-ylamino)-3-methylbenzonitrile
CID 107107180
3-methyl-2-[methyl(pentan-3-yl)amino]benzonitrile
CID 107106506
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride
CID 171261638
ethyl 4-(3-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897441

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile?
The IUPAC name of 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile (CID 170828080) is 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile?
The canonical SMILES for 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile is Cc1cccc(C#N)c1C(O)C(O)CN.
What is the InChIKey of 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile?
The InChIKey is UUKFRKQANKMGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7-3-2-4-8(5-12)10(7)11(15)9(14)6-13/h2-4,9,11,14-15H,6,13H2,1H3.
What are the key properties of 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile?
2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile has a molecular weight of 206.24 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2-dihydroxypropyl)-3-methylbenzonitrile is sourced from PubChem (CID 170828080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).