3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile

C18H27N3O — CID 95344063

IUPAC3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
SMILESC[C@H](O)CN1CCC(CN(C)Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C18H27N3O/c1-15(22)12-21-8-6-16(7-9-21)13-20(2)14-18-5-3-4-17(10-18)11-19/h3-5,10,15-16,22H,6-9,12-14H2,1-2H3/t15-/m0/s1
InChIKeyLIEPPUJCHCFALL-HNNXBMFYSA-N
MW301.43 g/mol
LogP2.08
Rot. Bonds6

About 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile

3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile (PubChem CID 95344063) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
PubChem CID95344063
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
SMILESC[C@H](O)CN1CCC(CN(C)Cc2cccc(C#N)c2)CC1
InChIInChI=1S/C18H27N3O/c1-15(22)12-21-8-6-16(7-9-21)13-20(2)14-18-5-3-4-17(10-18)11-19/h3-5,10,15-16,22H,6-9,12-14H2,1-2H3/t15-/m0/s1
InChIKeyLIEPPUJCHCFALL-HNNXBMFYSA-N
XLogP2.08
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344064
4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95313414
3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79707092
3-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79313570
3-[[[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]methyl-methylamino]methyl]benzoic acid
CID 122029023
3-[[piperidin-4-ylmethyl(propan-2-yl)amino]methyl]benzonitrile
CID 79715783
(2S)-1-[4-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol
CID 95352032
3-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 62545532
4-[[(1-benzylpiperidin-4-yl)methyl-methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 56906132
(2R)-1-[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]piperidin-1-yl]propan-2-ol
CID 95318062
(2R)-1-[4-[[[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 100840896

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile (CID 95344063) is 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile is C[C@H](O)CN1CCC(CN(C)Cc2cccc(C#N)c2)CC1.
What is the InChIKey of 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile?
The InChIKey is LIEPPUJCHCFALL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15(22)12-21-8-6-16(7-9-21)13-20(2)14-18-5-3-4-17(10-18)11-19/h3-5,10,15-16,22H,6-9,12-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile?
3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile has a molecular weight of 301.43 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 95344063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).