3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile

C15H22N2O2 — CID 107657472

IUPAC3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C15H22N2O2/c1-11-5-6-12(8-16)7-14(11)19-10-13(18)9-17-15(2,3)4/h5-7,13,17-18H,9-10H2,1-4H3
InChIKeyVTTWFHLJYYRVHS-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.99
Rot. Bonds5

About 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile

3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile (PubChem CID 107657472) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
PubChem CID107657472
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C15H22N2O2/c1-11-5-6-12(8-16)7-14(11)19-10-13(18)9-17-15(2,3)4/h5-7,13,17-18H,9-10H2,1-4H3
InChIKeyVTTWFHLJYYRVHS-UHFFFAOYSA-N
XLogP1.99
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
CID 107657480
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile
CID 167920569
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
CID 103566629
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
1-(tert-butylamino)-3-(2,3-diamino-4,5-dimethylphenoxy)propan-2-ol
CID 20513342
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018
CID 59749252
CID 59749252

Frequently Asked Questions

What is the IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile (CID 107657472) is 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCC(O)CNC(C)(C)C.
What is the InChIKey of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile?
The InChIKey is VTTWFHLJYYRVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11-5-6-12(8-16)7-14(11)19-10-13(18)9-17-15(2,3)4/h5-7,13,17-18H,9-10H2,1-4H3.
What are the key properties of 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile?
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile has a molecular weight of 262.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107657472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).