4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile

C14H20N2O2 — CID 114010572

IUPAC4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile
SMILESCCC(CO)(CO)NCc1ccc(C#N)cc1C
InChIInChI=1S/C14H20N2O2/c1-3-14(9-17,10-18)16-8-13-5-4-12(7-15)6-11(13)2/h4-6,16-18H,3,8-10H2,1-2H3
InChIKeyGKDPJYRTUNPNPS-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.09
Rot. Bonds6

About 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile

4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile (PubChem CID 114010572) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile
PubChem CID114010572
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile
SMILESCCC(CO)(CO)NCc1ccc(C#N)cc1C
InChIInChI=1S/C14H20N2O2/c1-3-14(9-17,10-18)16-8-13-5-4-12(7-15)6-11(13)2/h4-6,16-18H,3,8-10H2,1-2H3
InChIKeyGKDPJYRTUNPNPS-UHFFFAOYSA-N
XLogP1.09
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile
CID 106255686
2-ethyl-2-[(4-fluoro-2-methylphenyl)methylamino]propane-1,3-diol
CID 107864906
3-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 62519067
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
4-fluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 103760926
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
3-methyl-4-[[(1-methylcyclobutyl)amino]methyl]benzonitrile
CID 114480814
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
3-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865827

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile (CID 114010572) is 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile is CCC(CO)(CO)NCc1ccc(C#N)cc1C.
What is the InChIKey of 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile?
The InChIKey is GKDPJYRTUNPNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-3-14(9-17,10-18)16-8-13-5-4-12(7-15)6-11(13)2/h4-6,16-18H,3,8-10H2,1-2H3.
What are the key properties of 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile?
4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 114010572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).