3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol

C17H25NO — CID 68760955

IUPAC3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol
SMILESCCN(CC)c1ccc(C#CCO)cc1C(C)(C)C
InChIInChI=1S/C17H25NO/c1-6-18(7-2)16-11-10-14(9-8-12-19)13-15(16)17(3,4)5/h10-11,13,19H,6-7,12H2,1-5H3
InChIKeyRZQYUVKJMHKVBK-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.17
Rot. Bonds3

About 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol

3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol (PubChem CID 68760955) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol
PubChem CID68760955
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol
SMILESCCN(CC)c1ccc(C#CCO)cc1C(C)(C)C
InChIInChI=1S/C17H25NO/c1-6-18(7-2)16-11-10-14(9-8-12-19)13-15(16)17(3,4)5/h10-11,13,19H,6-7,12H2,1-5H3
InChIKeyRZQYUVKJMHKVBK-UHFFFAOYSA-N
XLogP3.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol
CID 155684013
4-(3-hydroxyprop-1-ynyl)benzene-1,2-diol
CID 169484709
3-[3-[3-tert-butyl-4-(diethylamino)phenyl]-3-hydroxyprop-1-ynyl]phenol
CID 91575363
3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol
CID 68720704
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
2-tert-butyl-4-(4-chlorobut-1-ynyl)phenol
CID 170468279
3-(2-tert-butylphenyl)prop-2-yn-1-ol
CID 58989890
3-(3,4-diethoxyphenyl)prop-2-yn-1-ol
CID 60799677
5-(3-hydroxyprop-1-ynyl)-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 60824774
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 116528987
4-(3-hydroxyprop-1-ynyl)-2-methylbenzaldehyde
CID 169484946
2,4-ditert-butyl-6-(diethylamino)phenol
CID 90717515

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol (CID 68760955) is 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol is CCN(CC)c1ccc(C#CCO)cc1C(C)(C)C.
What is the InChIKey of 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol?
The InChIKey is RZQYUVKJMHKVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-6-18(7-2)16-11-10-14(9-8-12-19)13-15(16)17(3,4)5/h10-11,13,19H,6-7,12H2,1-5H3.
What are the key properties of 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol?
3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol has a molecular weight of 259.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 68760955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).