5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile

C11H14N2O2 — CID 117294769

IUPAC5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile
SMILESCOc1c(C)cc(C(N)CO)cc1C#N
InChIInChI=1S/C11H14N2O2/c1-7-3-8(10(13)6-14)4-9(5-12)11(7)15-2/h3-4,10,14H,6,13H2,1-2H3
InChIKeyWUOQFZZOKCWZJD-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.87
Rot. Bonds3

About 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile

5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile (PubChem CID 117294769) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile.

Molecular Properties

Compound Name5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile
PubChem CID117294769
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile
SMILESCOc1c(C)cc(C(N)CO)cc1C#N
InChIInChI=1S/C11H14N2O2/c1-7-3-8(10(13)6-14)4-9(5-12)11(7)15-2/h3-4,10,14H,6,13H2,1-2H3
InChIKeyWUOQFZZOKCWZJD-UHFFFAOYSA-N
XLogP0.87
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylphenol
CID 117287047
4-[(1R)-1-amino-2-hydroxyethyl]-2,6-dimethylbenzonitrile
CID 130668278
(4S)-4-amino-4-(4-methoxy-3,5-dimethylphenyl)butan-1-ol
CID 171231269
(2R)-2-amino-2-(3,5-dibromo-4-methoxyphenyl)ethanol
CID 66516252
2-amino-2-(3,5-difluoro-4-methoxyphenyl)ethanol
CID 67609119
(1R)-1-(4-methoxy-3,5-dimethylphenyl)propan-1-amine;hydrochloride
CID 171211620
5-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxybenzonitrile
CID 66513587
4-[(1R)-1-amino-3-hydroxypropyl]-2-methylbenzonitrile
CID 55270566
(2R)-2-amino-2-(4-iodo-3,5-dimethylphenyl)ethanol
CID 66515636
2-amino-2-(4-iodo-3,5-dimethylphenyl)ethanol
CID 77130523
(1S)-3-fluoro-1-(4-methoxy-3,5-dimethylphenyl)propan-1-amine
CID 171231243
5-(2-aminooxyethyl)-2-methoxy-3-methylbenzonitrile
CID 117294814

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile?
The IUPAC name of 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile (CID 117294769) is 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile.
What is the SMILES notation for 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile?
The canonical SMILES for 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile is COc1c(C)cc(C(N)CO)cc1C#N.
What is the InChIKey of 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile?
The InChIKey is WUOQFZZOKCWZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7-3-8(10(13)6-14)4-9(5-12)11(7)15-2/h3-4,10,14H,6,13H2,1-2H3.
What are the key properties of 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile?
5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile has a molecular weight of 206.24 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-2-hydroxyethyl)-2-methoxy-3-methylbenzonitrile is sourced from PubChem (CID 117294769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).