3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

C17H25N3O — CID 99930194

IUPAC3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCN(C)C[C@@]1(CO)CCCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C17H25N3O/c1-19(2)12-17(14-21)7-4-8-20(13-17)11-16-6-3-5-15(9-16)10-18/h3,5-6,9,21H,4,7-8,11-14H2,1-2H3/t17-/m0/s1
InChIKeyDUAWPLCUHRPAJF-KRWDZBQOSA-N
MW287.41 g/mol
LogP1.69
Rot. Bonds5

About 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile

3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (PubChem CID 99930194) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
PubChem CID99930194
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
SMILESCN(C)C[C@@]1(CO)CCCN(Cc2cccc(C#N)c2)C1
InChIInChI=1S/C17H25N3O/c1-19(2)12-17(14-21)7-4-8-20(13-17)11-16-6-3-5-15(9-16)10-18/h3,5-6,9,21H,4,7-8,11-14H2,1-2H3/t17-/m0/s1
InChIKeyDUAWPLCUHRPAJF-KRWDZBQOSA-N
XLogP1.69
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 113343968
3-[(3,3-diethylazetidin-1-yl)methyl]benzonitrile
CID 79687926
3-[(4,4-diethylpiperidin-1-yl)methyl]benzonitrile
CID 63160566
(3R)-N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 125435428
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
(3aS,8aR)-2-acetyl-5-[(3-cyanophenyl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386691
3-chloro-4-[3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 131916912
(3aS,8aR)-5-[(3-cyanophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386664
N-[(4-cyanophenyl)methyl]-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide;formic acid
CID 154907037
3-[[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 77086540
3-[(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 97385432
[1-[(3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 45196442

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile (CID 99930194) is 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is CN(C)C[C@@]1(CO)CCCN(Cc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
The InChIKey is DUAWPLCUHRPAJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N3O/c1-19(2)12-17(14-21)7-4-8-20(13-17)11-16-6-3-5-15(9-16)10-18/h3,5-6,9,21H,4,7-8,11-14H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile?
3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(dimethylamino)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 99930194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).