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

C12H16N2O2 — CID 107865827

IUPAC3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
SMILESCCC(CO)(CO)Nc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O2/c1-2-12(8-15,9-16)14-11-5-3-4-10(6-11)7-13/h3-6,14-16H,2,8-9H2,1H3
InChIKeyUKPOPOCYBVLVHI-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.10
Rot. Bonds5

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

3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile (PubChem CID 107865827) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
PubChem CID107865827
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
SMILESCCC(CO)(CO)Nc1cccc(C#N)c1
InChIInChI=1S/C12H16N2O2/c1-2-12(8-15,9-16)14-11-5-3-4-10(6-11)7-13/h3-6,14-16H,2,8-9H2,1H3
InChIKeyUKPOPOCYBVLVHI-UHFFFAOYSA-N
XLogP1.10
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 62519067
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carbonitrile
CID 107865845
3-cyano-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 62522313
1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
N-(3-cyanophenyl)-3-hydroxy-2,2-dimethylpropane-1-sulfonamide
CID 94695849
3-[(2-ethyl-4-hydroxybutyl)amino]benzonitrile
CID 102816897
N-(3-cyanophenyl)-N'-(2,6-diethylphenyl)-2,2-dimethylpropanediamide
CID 108968587
3-[(2Z)-2-(1,1,1-trifluoropropan-2-ylidene)hydrazinyl]benzonitrile
CID 20713000
3-[(1-hydroxy-3-methoxypropan-2-yl)amino]benzonitrile
CID 106189087
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159

Frequently Asked Questions

What is the IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile (CID 107865827) is 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile is CCC(CO)(CO)Nc1cccc(C#N)c1.
What is the InChIKey of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile?
The InChIKey is UKPOPOCYBVLVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-12(8-15,9-16)14-11-5-3-4-10(6-11)7-13/h3-6,14-16H,2,8-9H2,1H3.
What are the key properties of 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile?
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile has a molecular weight of 220.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile is sourced from PubChem (CID 107865827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).