3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile

C18H26N2O2 — CID 111753763

IUPAC3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile
SMILESCCN(CCC#N)CC(O)COC1CCCc2ccccc21
InChIInChI=1S/C18H26N2O2/c1-2-20(12-6-11-19)13-16(21)14-22-18-10-5-8-15-7-3-4-9-17(15)18/h3-4,7,9,16,18,21H,2,5-6,8,10,12-14H2,1H3
InChIKeyFAILFVXCGLQIRQ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.68
Rot. Bonds8

About 3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile

3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile (PubChem CID 111753763) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile
PubChem CID111753763
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile
SMILESCCN(CCC#N)CC(O)COC1CCCc2ccccc21
InChIInChI=1S/C18H26N2O2/c1-2-20(12-6-11-19)13-16(21)14-22-18-10-5-8-15-7-3-4-9-17(15)18/h3-4,7,9,16,18,21H,2,5-6,8,10,12-14H2,1H3
InChIKeyFAILFVXCGLQIRQ-UHFFFAOYSA-N
XLogP2.68
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]-2-methylpropanenitrile
CID 110913031
3-[furan-2-ylmethyl-[(2S)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]propanenitrile
CID 7042052
(2R)-1-[2-hydroxyethyl(propyl)amino]-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 124804735
1-[methyl(propyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110909701
1-[methyl(3,3,3-trifluoropropyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 110905336
(2S)-1-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-[(2R)-2-hydroxy-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]amino]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 98363453
1-[cyclopropyl(2,2-difluoroethyl)amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propan-2-ol
CID 111107406
2-[[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]-methylamino]-N-propan-2-ylacetamide
CID 110882190
(2R)-1-methylsulfonyl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 95173175
1-[(2R)-2-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propyl]-1,2,4-triazole-3-carbonitrile
CID 97243294
(2R)-1-(3,5-dimethyl-1,2,4-triazol-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 97157254
(2S)-1-(4-methylpiperazin-1-yl)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 2121484

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile (CID 111753763) is 3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile is CCN(CCC#N)CC(O)COC1CCCc2ccccc21.
What is the InChIKey of 3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile?
The InChIKey is FAILFVXCGLQIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-2-20(12-6-11-19)13-16(21)14-22-18-10-5-8-15-7-3-4-9-17(15)18/h3-4,7,9,16,18,21H,2,5-6,8,10,12-14H2,1H3.
What are the key properties of 3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile?
3-[ethyl-[2-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile has a molecular weight of 302.42 g/mol, XLogP of 2.68, 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-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]amino]propanenitrile is sourced from PubChem (CID 111753763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).