3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile

C11H14N2O2 — CID 106189087

IUPAC3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
SMILESCOCC(CO)Nc1cccc(C#N)c1
InChIInChI=1S/C11H14N2O2/c1-15-8-11(7-14)13-10-4-2-3-9(5-10)6-12/h2-5,11,13-14H,7-8H2,1H3
InChIKeyCFPQETXWNIVTIE-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.98
Rot. Bonds5

About 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile

3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile (PubChem CID 106189087) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
PubChem CID106189087
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
SMILESCOCC(CO)Nc1cccc(C#N)c1
InChIInChI=1S/C11H14N2O2/c1-15-8-11(7-14)13-10-4-2-3-9(5-10)6-12/h2-5,11,13-14H,7-8H2,1H3
InChIKeyCFPQETXWNIVTIE-UHFFFAOYSA-N
XLogP0.98
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-aminopropan-2-ylamino)benzonitrile
CID 82503421
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
3-[[1-(4-fluorophenyl)-4-methoxybutyl]amino]benzonitrile
CID 126821706
2-[(3-cyanophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62478436
ethyl 2-(3-cyanoanilino)butanoate
CID 64667136
3-bromo-5-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzonitrile
CID 106161690
N-(1,3-dimethoxypropan-2-yl)-3-methylaniline
CID 13275408
3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3-(6-methylheptan-2-ylamino)benzonitrile
CID 102815676
N-(3-cyanophenyl)-4-[(2S)-1-methoxypropan-2-yl]piperazine-1-carboxamide
CID 95333968
N-(3-cyanophenyl)-4-(2-methoxyethylsulfanyl)butanamide
CID 43446104
3-(but-3-en-2-ylamino)benzonitrile
CID 102817370

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile?
The IUPAC name of 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile (CID 106189087) is 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile is COCC(CO)Nc1cccc(C#N)c1.
What is the InChIKey of 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile?
The InChIKey is CFPQETXWNIVTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-15-8-11(7-14)13-10-4-2-3-9(5-10)6-12/h2-5,11,13-14H,7-8H2,1H3.
What are the key properties of 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile?
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile has a molecular weight of 206.25 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile is sourced from PubChem (CID 106189087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).