2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

C19H22ClNO2S — CID 22279844

IUPAC2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H22ClNO2S/c1-19(21,14-22)12-11-18-10-9-17(24-18)4-2-3-13-23-16-7-5-15(20)6-8-16/h5-10,22H,3,11-14,21H2,1H3
InChIKeyVLUXXFMXQPFFJI-UHFFFAOYSA-N
MW363.91 g/mol
LogP3.86
Rot. Bonds7

About 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol

2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (PubChem CID 22279844) has the molecular formula C19H22ClNO2S and a molecular weight of 363.91 g/mol. Its IUPAC name is 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
PubChem CID22279844
Molecular FormulaC19H22ClNO2S
Molecular Weight363.91 g/mol
Exact Mass363.11
IUPAC Name2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCOc2ccc(Cl)cc2)s1
InChIInChI=1S/C19H22ClNO2S/c1-19(21,14-22)12-11-18-10-9-17(24-18)4-2-3-13-23-16-7-5-15(20)6-8-16/h5-10,22H,3,11-14,21H2,1H3
InChIKeyVLUXXFMXQPFFJI-UHFFFAOYSA-N
XLogP3.86
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-[5-[4-(4-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 10150051
2-Amino-4-[5-[4-(4-fluorophenoxy)butyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 10291570
2-Amino-4-[5-[3-(3,5-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279692
2-Amino-4-[5-[4-(3-fluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279725
2-Amino-2-methyl-4-[5-[4-[3-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279742
2-Amino-4-[5-[3-(3,4-difluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279805
2-Amino-2-methyl-4-[5-[4-[4-(trifluoromethyl)phenoxy]but-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279811
2-Amino-4-[5-[3-(3-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279842
2-Amino-4-[5-[4-(3,4-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279860
2-Amino-4-[5-[3-(4-fluorophenoxy)prop-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279863
2-Amino-4-[5-[4-(3,5-difluorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279882
2-Amino-2-methyl-4-[5-[3-[3-(trifluoromethyl)phenoxy]prop-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22728168

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol (CID 22279844) is 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is CC(N)(CO)CCc1ccc(C#CCCOc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
The InChIKey is VLUXXFMXQPFFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO2S/c1-19(21,14-22)12-11-18-10-9-17(24-18)4-2-3-13-23-16-7-5-15(20)6-8-16/h5-10,22H,3,11-14,21H2,1H3.
What are the key properties of 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol?
2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol has a molecular weight of 363.91 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol is sourced from PubChem (CID 22279844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).