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

C18H27N3O — CID 95313414

IUPAC4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
SMILESC[C@H](O)CN1CCC(CN(C)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H27N3O/c1-15(22)12-21-9-7-18(8-10-21)14-20(2)13-17-5-3-16(11-19)4-6-17/h3-6,15,18,22H,7-10,12-14H2,1-2H3/t15-/m0/s1
InChIKeyFLBCONPXXMXMNI-HNNXBMFYSA-N
MW301.43 g/mol
LogP2.08
Rot. Bonds6

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

4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile (PubChem CID 95313414) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
PubChem CID95313414
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
SMILESC[C@H](O)CN1CCC(CN(C)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H27N3O/c1-15(22)12-21-9-7-18(8-10-21)14-20(2)13-17-5-3-16(11-19)4-6-17/h3-6,15,18,22H,7-10,12-14H2,1-2H3/t15-/m0/s1
InChIKeyFLBCONPXXMXMNI-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
3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344063
(2R)-1-[4-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 95339517
4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile
CID 95339513
(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
(2S)-1-[4-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol
CID 95352032
(2R)-1-[4-[[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]piperidin-1-yl]propan-2-ol
CID 95340517
1-[4-[[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 86893871
(2S)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97274554
(2R)-1-[4-[[cyclopropylmethyl(methyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 97274555
4-[2-[cyclopropylmethyl(methyl)amino]-1-hydroxyethyl]benzonitrile
CID 54884021

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile (CID 95313414) is 4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile is C[C@H](O)CN1CCC(CN(C)Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile?
The InChIKey is FLBCONPXXMXMNI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15(22)12-21-9-7-18(8-10-21)14-20(2)13-17-5-3-16(11-19)4-6-17/h3-6,15,18,22H,7-10,12-14H2,1-2H3/t15-/m0/s1.
What are the key properties of 4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile?
4-[[[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 4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 95313414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).