4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile

C14H20N2O3 — CID 43166080

IUPAC4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(O)CNC(C)C
InChIInChI=1S/C14H20N2O3/c1-10(2)16-8-12(17)9-19-13-5-4-11(7-15)6-14(13)18-3/h4-6,10,12,16-17H,8-9H2,1-3H3
InChIKeyMOOXQIGGEMCTRK-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.30
Rot. Bonds7

About 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile

4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile (PubChem CID 43166080) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile
PubChem CID43166080
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(O)CNC(C)C
InChIInChI=1S/C14H20N2O3/c1-10(2)16-8-12(17)9-19-13-5-4-11(7-15)6-14(13)18-3/h4-6,10,12,16-17H,8-9H2,1-3H3
InChIKeyMOOXQIGGEMCTRK-UHFFFAOYSA-N
XLogP1.30
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
1-(4-amino-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154192524
1-(4-ethyl-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107664454
1-(4-methoxynaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol
CID 3015023
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxyphenol;N-methylformamide
CID 21397689
3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
CID 107657480
2-(4-cyano-2-methoxyphenoxy)-N-(2-methylpropyl)acetamide
CID 2559188
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile
CID 64758305
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 2133971
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile (CID 43166080) is 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(O)CNC(C)C.
What is the InChIKey of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile?
The InChIKey is MOOXQIGGEMCTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(2)16-8-12(17)9-19-13-5-4-11(7-15)6-14(13)18-3/h4-6,10,12,16-17H,8-9H2,1-3H3.
What are the key properties of 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile?
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile has a molecular weight of 264.32 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 43166080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).