3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol

C15H20ClNO — CID 68720704

IUPAC3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol
SMILESCN(C)c1c(Cl)cc(C#CCO)cc1C(C)(C)C
InChIInChI=1S/C15H20ClNO/c1-15(2,3)12-9-11(7-6-8-18)10-13(16)14(12)17(4)5/h9-10,18H,8H2,1-5H3
InChIKeyGAWCRQJPFDPKII-UHFFFAOYSA-N
MW265.78 g/mol
LogP3.05
Rot. Bonds1

About 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol

3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol (PubChem CID 68720704) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol
PubChem CID68720704
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol
SMILESCN(C)c1c(Cl)cc(C#CCO)cc1C(C)(C)C
InChIInChI=1S/C15H20ClNO/c1-15(2,3)12-9-11(7-6-8-18)10-13(16)14(12)17(4)5/h9-10,18H,8H2,1-5H3
InChIKeyGAWCRQJPFDPKII-UHFFFAOYSA-N
XLogP3.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 53.05
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

3-[3-tert-butyl-4-(diethylamino)phenyl]prop-2-yn-1-ol
CID 68760955
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60845655
2-chloro-4-(3-hydroxyprop-1-ynyl)-N,N-dimethylbenzenesulfonamide
CID 54926203
2-tert-butyl-4-[4-(3-hydroxyprop-1-ynyl)phenyl]phenol
CID 155684013
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-methylbenzenesulfonamide
CID 54926298
2,6-dichloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823008
2-[[2,6-dichloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonyl-methylamino]acetamide
CID 60824762
2-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]acetic acid
CID 169485391
2-chloro-N,N-diethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823479
2,6-dichloro-N-ethyl-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823183
1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
CID 169485230
2-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61428660

Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol (CID 68720704) is 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol is CN(C)c1c(Cl)cc(C#CCO)cc1C(C)(C)C.
What is the InChIKey of 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol?
The InChIKey is GAWCRQJPFDPKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-15(2,3)12-9-11(7-6-8-18)10-13(16)14(12)17(4)5/h9-10,18H,8H2,1-5H3.
What are the key properties of 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol?
3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol has a molecular weight of 265.78 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-tert-butyl-5-chloro-4-(dimethylamino)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 68720704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).