2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile

C16H23NO2 — CID 103376100

IUPAC2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile
SMILESCC(O)C(C)OC(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-11(18)12(2)19-15(10-17)13-6-8-14(9-7-13)16(3,4)5/h6-9,11-12,15,18H,1-5H3
InChIKeySVTAHZBYQVKBMO-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.33
Rot. Bonds4

About 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile

2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile (PubChem CID 103376100) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile
PubChem CID103376100
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile
SMILESCC(O)C(C)OC(C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-11(18)12(2)19-15(10-17)13-6-8-14(9-7-13)16(3,4)5/h6-9,11-12,15,18H,1-5H3
InChIKeySVTAHZBYQVKBMO-UHFFFAOYSA-N
XLogP3.33
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxybutan-2-yloxy)-2-phenylacetonitrile
CID 85303765
2-(3-hydroxybutan-2-yloxy)-2-naphthalen-2-ylacetonitrile
CID 103376285
2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile
CID 103376245
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
2-(4-tert-butylphenyl)-3-oxopropanenitrile
CID 13133051
2-(4-tert-butylphenyl)-2-phenylacetonitrile
CID 11414012
tert-butyl N-[(4-tert-butylphenyl)-cyanomethyl]-N-methylcarbamate
CID 82124732
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744
N-[(4-tert-butylphenyl)-cyanomethyl]-2-(carbamoylamino)propanamide
CID 56803706
1-tert-butyl-4-(1-methoxyethyl)benzene
CID 15498380
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile (CID 103376100) is 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile is CC(O)C(C)OC(C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile?
The InChIKey is SVTAHZBYQVKBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(18)12(2)19-15(10-17)13-6-8-14(9-7-13)16(3,4)5/h6-9,11-12,15,18H,1-5H3.
What are the key properties of 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile?
2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile has a molecular weight of 261.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-2-(3-hydroxybutan-2-yloxy)acetonitrile is sourced from PubChem (CID 103376100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).