3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile

C15H22N2O3 — CID 103566629

IUPAC3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(O)CNC(C)(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)17-9-12(18)10-20-14-6-11(8-16)5-13(7-14)19-4/h5-7,12,17-18H,9-10H2,1-4H3
InChIKeyWNWVYPOCHJQJAR-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.69
Rot. Bonds6

About 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile

3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile (PubChem CID 103566629) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
PubChem CID103566629
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
SMILESCOc1cc(C#N)cc(OCC(O)CNC(C)(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)17-9-12(18)10-20-14-6-11(8-16)5-13(7-14)19-4/h5-7,12,17-18H,9-10H2,1-4H3
InChIKeyWNWVYPOCHJQJAR-UHFFFAOYSA-N
XLogP1.69
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
3-methoxy-5-(2-methylpropoxy)benzonitrile
CID 103566832
3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
CID 107263213
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-2,3-dimethylbutan-2-ol
CID 103993390
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile?
The IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile (CID 103566629) is 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile?
The canonical SMILES for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile is COc1cc(C#N)cc(OCC(O)CNC(C)(C)C)c1.
What is the InChIKey of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile?
The InChIKey is WNWVYPOCHJQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)17-9-12(18)10-20-14-6-11(8-16)5-13(7-14)19-4/h5-7,12,17-18H,9-10H2,1-4H3.
What are the key properties of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile?
3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile has a molecular weight of 278.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile is sourced from PubChem (CID 103566629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).