3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile

C17H26N2O2 — CID 111543586

IUPAC3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile
SMILESCCN(CCC#N)CC(O)COc1c(C)ccc(C)c1C
InChIInChI=1S/C17H26N2O2/c1-5-19(10-6-9-18)11-16(20)12-21-17-14(3)8-7-13(2)15(17)4/h7-8,16,20H,5-6,10-12H2,1-4H3
InChIKeyOGENXVLAPMMHLO-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.59
Rot. Bonds8

About 3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile

3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile (PubChem CID 111543586) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile
PubChem CID111543586
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile
SMILESCCN(CCC#N)CC(O)COc1c(C)ccc(C)c1C
InChIInChI=1S/C17H26N2O2/c1-5-19(10-6-9-18)11-16(20)12-21-17-14(3)8-7-13(2)15(17)4/h7-8,16,20H,5-6,10-12H2,1-4H3
InChIKeyOGENXVLAPMMHLO-UHFFFAOYSA-N
XLogP2.59
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(pentan-2-ylamino)-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 3992440
3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile
CID 111753763
3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78793486
3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
CID 111634222
1-[methyl(2-morpholin-4-ylethyl)amino]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 111120244
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
CID 111634689
2-[3-(dipropylamino)-2-hydroxypropoxy]benzonitrile
CID 43288624
3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
CID 62266148
2-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]-5,6-dimethyl-3-oxopyridazine-4-carbonitrile
CID 51077719
1-[(2-methoxyphenyl)methyl-methylamino]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 17471423
3-[furan-2-ylmethyl-(2-hydroxy-3-phenoxypropyl)amino]propanenitrile
CID 3808741
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[ethyl(2-hydroxyethyl)amino]propan-2-ol
CID 41104142

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile (CID 111543586) is 3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile is CCN(CCC#N)CC(O)COc1c(C)ccc(C)c1C.
What is the InChIKey of 3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile?
The InChIKey is OGENXVLAPMMHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-5-19(10-6-9-18)11-16(20)12-21-17-14(3)8-7-13(2)15(17)4/h7-8,16,20H,5-6,10-12H2,1-4H3.
What are the key properties of 3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile?
3-[ethyl-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile has a molecular weight of 290.41 g/mol, XLogP of 2.59, 8 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-(2,3,6-trimethylphenoxy)propyl]amino]propanenitrile is sourced from PubChem (CID 111543586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).