4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile

C16H24N2O — CID 106255686

IUPAC4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile
SMILESCCC(CC)(CO)CNCc1ccc(C#N)cc1C
InChIInChI=1S/C16H24N2O/c1-4-16(5-2,12-19)11-18-10-15-7-6-14(9-17)8-13(15)3/h6-8,18-19H,4-5,10-12H2,1-3H3
InChIKeyXVAZUZTWKJLMFM-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.76
Rot. Bonds7

About 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile

4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile (PubChem CID 106255686) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile
PubChem CID106255686
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile
SMILESCCC(CC)(CO)CNCc1ccc(C#N)cc1C
InChIInChI=1S/C16H24N2O/c1-4-16(5-2,12-19)11-18-10-15-7-6-14(9-17)8-13(15)3/h6-8,18-19H,4-5,10-12H2,1-3H3
InChIKeyXVAZUZTWKJLMFM-UHFFFAOYSA-N
XLogP2.76
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-3-methylbenzonitrile
CID 114010572
2-ethyl-2-[[(2,4,5-trimethylphenyl)methylamino]methyl]butan-1-ol
CID 103845601
4-(butylaminomethyl)-3-methylbenzonitrile
CID 114479615
4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]-3-methylbenzonitrile
CID 106253911
4-[(2-aminoethylamino)methyl]-3-methylbenzonitrile
CID 114480201
2-[[(2-chloro-4-methylphenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256109
4-[(1-hydroxypropan-2-ylamino)methyl]-3-methylbenzonitrile
CID 114479854
3-methyl-4-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 114480624
4-[[2-[ethyl(methyl)amino]ethylamino]methyl]-3-methylbenzonitrile
CID 114480256
4-[[[1-(hydroxymethyl)cyclopentyl]methylamino]methyl]-3-methylbenzonitrile
CID 114480615
4-[[(2-hydroxycyclohexyl)methylamino]methyl]-3-methylbenzonitrile
CID 114480410
2-[[(3,4-dimethylphenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 103845638

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile?
The IUPAC name of 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile (CID 106255686) is 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile is CCC(CC)(CO)CNCc1ccc(C#N)cc1C.
What is the InChIKey of 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile?
The InChIKey is XVAZUZTWKJLMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-16(5-2,12-19)11-18-10-15-7-6-14(9-17)8-13(15)3/h6-8,18-19H,4-5,10-12H2,1-3H3.
What are the key properties of 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile?
4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile has a molecular weight of 260.38 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-ethyl-2-(hydroxymethyl)butyl]amino]methyl]-3-methylbenzonitrile is sourced from PubChem (CID 106255686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).