3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile

C15H29N3O — CID 111106165

IUPAC3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(O)CN1CCC(C)CC1
InChIInChI=1S/C15H29N3O/c1-4-17(10-14(3)9-16)11-15(19)12-18-7-5-13(2)6-8-18/h13-15,19H,4-8,10-12H2,1-3H3
InChIKeyXWWFFIUGZLDBQY-UHFFFAOYSA-N
MW267.42 g/mol
LogP1.56
Rot. Bonds7

About 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile

3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile (PubChem CID 111106165) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile
PubChem CID111106165
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(O)CN1CCC(C)CC1
InChIInChI=1S/C15H29N3O/c1-4-17(10-14(3)9-16)11-15(19)12-18-7-5-13(2)6-8-18/h13-15,19H,4-8,10-12H2,1-3H3
InChIKeyXWWFFIUGZLDBQY-UHFFFAOYSA-N
XLogP1.56
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile
CID 111106256
3-[[3-(4-aminopyrazol-1-yl)-2-hydroxypropyl]-ethylamino]-2-methylpropanenitrile
CID 54988819
1-[cyclobutylmethyl(methyl)amino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111116685
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111105900
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 98793910
1-(2-hydroxybutyl)piperidine-4-carbonitrile
CID 63631900
(2R)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95327071
(2S)-1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperazin-1-yl]-3,3-dimethylbutan-2-ol
CID 95327073
N-(2-cyanopropyl)-N-ethyl-3-methylpiperidine-1-carboxamide
CID 79160129
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
(2S)-1-(1,4-diazepan-1-yl)-3-(diethylamino)propan-2-ol
CID 95067068

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile?
The IUPAC name of 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile (CID 111106165) is 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile?
The canonical SMILES for 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile is CCN(CC(C)C#N)CC(O)CN1CCC(C)CC1.
What is the InChIKey of 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile?
The InChIKey is XWWFFIUGZLDBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-4-17(10-14(3)9-16)11-15(19)12-18-7-5-13(2)6-8-18/h13-15,19H,4-8,10-12H2,1-3H3.
What are the key properties of 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile?
3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile has a molecular weight of 267.42 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile is sourced from PubChem (CID 111106165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).