2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile

C12H23N3O — CID 111106256

IUPAC2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile
SMILESCC1CCN(CC(O)CN(C)CC#N)CC1
InChIInChI=1S/C12H23N3O/c1-11-3-6-15(7-4-11)10-12(16)9-14(2)8-5-13/h11-12,16H,3-4,6-10H2,1-2H3
InChIKeyWZKPUJRMHQTXSY-UHFFFAOYSA-N
MW225.34 g/mol
LogP0.53
Rot. Bonds5

About 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile

2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile (PubChem CID 111106256) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile
PubChem CID111106256
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile
SMILESCC1CCN(CC(O)CN(C)CC#N)CC1
InChIInChI=1S/C12H23N3O/c1-11-3-6-15(7-4-11)10-12(16)9-14(2)8-5-13/h11-12,16H,3-4,6-10H2,1-2H3
InChIKeyWZKPUJRMHQTXSY-UHFFFAOYSA-N
XLogP0.53
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

1-[cyclobutylmethyl(methyl)amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111116685
3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile
CID 111106165
1-[(2-fluorophenyl)methyl-methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904922
1-[methyl-[(4-methylsulfinylphenyl)methyl]amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111799496
N-[1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperidin-4-yl]-N-methylacetamide
CID 111106124
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111105900
1-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 110904927
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95327073
(2R)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95327071
1-(2,6-dimethylthiomorpholin-4-yl)-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111477005
1-chloro-3-(4-methylazepan-1-yl)propan-2-ol
CID 112561671
2-[(3-carbazol-9-yl-2-hydroxypropyl)-methylamino]acetonitrile
CID 110929658

Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile?
The IUPAC name of 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile (CID 111106256) is 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile is CC1CCN(CC(O)CN(C)CC#N)CC1.
What is the InChIKey of 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile?
The InChIKey is WZKPUJRMHQTXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-11-3-6-15(7-4-11)10-12(16)9-14(2)8-5-13/h11-12,16H,3-4,6-10H2,1-2H3.
What are the key properties of 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile?
2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile has a molecular weight of 225.34 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile is sourced from PubChem (CID 111106256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).