2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol

C20H25NO2S — CID 22279917

IUPAC2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol
SMILESCCCOc1ccc(C#Cc2ccc(CCC(C)(N)CO)s2)cc1
InChIInChI=1S/C20H25NO2S/c1-3-14-23-17-7-4-16(5-8-17)6-9-18-10-11-19(24-18)12-13-20(2,21)15-22/h4-5,7-8,10-11,22H,3,12-15,21H2,1-2H3
InChIKeyYOKATJKNRSPDJL-UHFFFAOYSA-N
MW343.49 g/mol
LogP3.58
Rot. Bonds7

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

2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol (PubChem CID 22279917) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol
PubChem CID22279917
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol
SMILESCCCOc1ccc(C#Cc2ccc(CCC(C)(N)CO)s2)cc1
InChIInChI=1S/C20H25NO2S/c1-3-14-23-17-7-4-16(5-8-17)6-9-18-10-11-19(24-18)12-13-20(2,21)15-22/h4-5,7-8,10-11,22H,3,12-15,21H2,1-2H3
InChIKeyYOKATJKNRSPDJL-UHFFFAOYSA-N
XLogP3.58
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol
CID 22279654
2-amino-2-methyl-5-(4-propoxyphenoxy)pentan-1-ol
CID 64802925
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-[4-(3-methylthiophen-2-yl)oxybut-1-ynyl]thiophen-2-yl]butan-1-ol
CID 69338879
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol
CID 22279943
2-amino-2-(4-propoxyphenyl)propan-1-ol
CID 61056640
2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene
CID 58721131
2-amino-4-(4-tert-butylphenoxy)-2-methylbutan-1-ol
CID 64802066
2-amino-4-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-methylbutan-1-ol
CID 66768430

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol (CID 22279917) is 2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol is CCCOc1ccc(C#Cc2ccc(CCC(C)(N)CO)s2)cc1.
What is the InChIKey of 2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol?
The InChIKey is YOKATJKNRSPDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-3-14-23-17-7-4-16(5-8-17)6-9-18-10-11-19(24-18)12-13-20(2,21)15-22/h4-5,7-8,10-11,22H,3,12-15,21H2,1-2H3.
What are the key properties of 2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol has a molecular weight of 343.49 g/mol, XLogP of 3.58, 7 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-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 22279917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).