2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol

C20H25NO2S — CID 22279654

IUPAC2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCOc2ccccc2)s1
InChIInChI=1S/C20H25NO2S/c1-20(21,16-22)14-13-19-12-11-18(24-19)10-6-3-7-15-23-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,22H,3,7,13-16,21H2,1H3
InChIKeyFURRPIDEFZGOMY-UHFFFAOYSA-N
MW343.49 g/mol
LogP3.60
Rot. Bonds8

About 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol

2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol (PubChem CID 22279654) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol
PubChem CID22279654
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol
SMILESCC(N)(CO)CCc1ccc(C#CCCCOc2ccccc2)s1
InChIInChI=1S/C20H25NO2S/c1-20(21,16-22)14-13-19-12-11-18(24-19)10-6-3-7-15-23-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,22H,3,7,13-16,21H2,1H3
InChIKeyFURRPIDEFZGOMY-UHFFFAOYSA-N
XLogP3.60
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.60
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-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279844
2-amino-4-[5-[4-(3,4-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279716
2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol
CID 22279917
2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279943
2-amino-2-methyl-4-[5-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol
CID 69338879
2-amino-4-[5-[5-(4-fluorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol;but-2-enedioic acid
CID 69339258
2-amino-2-methyl-6-phenoxyhexan-1-ol
CID 64803768
2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol
CID 22728170
[2-amino-4-[5-[4-(3,5-dimethylphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031595
[2-amino-4-[5-[4-(3,5-dimethoxyphenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 18448057
[2-amino-4-[5-[5-(3,5-dichlorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031330
[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 66672893

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol (CID 22279654) is 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol is CC(N)(CO)CCc1ccc(C#CCCCOc2ccccc2)s1.
What is the InChIKey of 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol?
The InChIKey is FURRPIDEFZGOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-20(21,16-22)14-13-19-12-11-18(24-19)10-6-3-7-15-23-17-8-4-2-5-9-17/h2,4-5,8-9,11-12,22H,3,7,13-16,21H2,1H3.
What are the key properties of 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol has a molecular weight of 343.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 22279654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).