4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile

C14H20N2O2 — CID 93381232

IUPAC4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)NC[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-6-4-11(8-15)5-7-13/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyOGLLIAHIHPFVOD-LBPRGKRZSA-N
MW248.33 g/mol
LogP1.69
Rot. Bonds5

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

4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile (PubChem CID 93381232) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
PubChem CID93381232
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)NC[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-6-4-11(8-15)5-7-13/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyOGLLIAHIHPFVOD-LBPRGKRZSA-N
XLogP1.69
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
CID 103566629
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
4-[3-[(2,3-dihydroxy-2-methylpropyl)amino]-2-hydroxypropoxy]benzonitrile
CID 66187163
4-[2-hydroxy-3-[(2-hydroxy-2-methylbutyl)amino]propoxy]benzonitrile
CID 65106102
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile (CID 93381232) is 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile is CC(C)(C)NC[C@H](O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile?
The InChIKey is OGLLIAHIHPFVOD-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-6-4-11(8-15)5-7-13/h4-7,12,16-17H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile?
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile has a molecular weight of 248.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 93381232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).