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

C14H20N2O2 — CID 2473

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IUPAC2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)NCC(O)COc1ccccc1C#N
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3
InChIKeyVCVQSRCYSKKPBA-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.69
Rot. Bonds5

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

2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile (PubChem CID 2473) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
PubChem CID2473
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)NCC(O)COc1ccccc1C#N
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3
InChIKeyVCVQSRCYSKKPBA-UHFFFAOYSA-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

Bisoprolol
CID 2405
Alprenolol
CID 2119
Metoprolol
CID 4171
Betaxolol
CID 2369
Penbutolol
CID 37464
Betaxolol Hydrochloride
CID 107952
Toliprolol
CID 18047
Levobetaxolol
CID 60657
Alprenolol Hydrochloride
CID 66368
Berlafenone
CID 65691
Alprenolol, (S)-
CID 204665
O-Demethylmetoprolol
CID 162181

Frequently Asked Questions

What is the IUPAC name of 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile (CID 2473) is 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile is CC(C)(C)NCC(O)COc1ccccc1C#N.
What is the InChIKey of 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile?
The InChIKey is VCVQSRCYSKKPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3.
What are the key properties of 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile?
2-[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 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 2473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).