2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol

C20H29NO2S — CID 22728170

IUPAC2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol
SMILESCc1cc(CCCCOc2ccccc2)sc1CCC(C)(N)CO
InChIInChI=1S/C20H29NO2S/c1-16-14-18(24-19(16)11-12-20(2,21)15-22)10-6-7-13-23-17-8-4-3-5-9-17/h3-5,8-9,14,22H,6-7,10-13,15,21H2,1-2H3
InChIKeyRJXRKILXLSRKBN-UHFFFAOYSA-N
MW347.52 g/mol
LogP4.10
Rot. Bonds10

About 2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol

2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol (PubChem CID 22728170) has the molecular formula C20H29NO2S and a molecular weight of 347.52 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol
PubChem CID22728170
Molecular FormulaC20H29NO2S
Molecular Weight347.52 g/mol
Exact Mass347.19
IUPAC Name2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol
SMILESCc1cc(CCCCOc2ccccc2)sc1CCC(C)(N)CO
InChIInChI=1S/C20H29NO2S/c1-16-14-18(24-19(16)11-12-20(2,21)15-22)10-6-7-13-23-17-8-4-3-5-9-17/h3-5,8-9,14,22H,6-7,10-13,15,21H2,1-2H3
InChIKeyRJXRKILXLSRKBN-UHFFFAOYSA-N
XLogP4.10
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methyl-6-phenoxyhexan-1-ol
CID 64803768
2-amino-2-methyl-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol
CID 22279654
2-amino-6-(3-tert-butylphenoxy)-2-methylhexan-1-ol
CID 64807091
(2S)-2-amino-2-methyl-4-(4-nonoxyphenyl)butan-1-ol
CID 132916636
2-amino-6-(3-ethylphenoxy)-2-methylhexan-1-ol
CID 64802185
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;hydrochloride
CID 45261292
2-amino-2-methyl-5-(4-propoxyphenoxy)pentan-1-ol
CID 64802925
2-amino-2-methyl-5-(3-propan-2-ylphenoxy)pentan-1-ol
CID 64802030
(2R)-2-amino-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]-2-methylbutan-1-ol
CID 59655604
2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol;1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]octan-1-one;2-amino-2-methyl-4-[4-(4-phenylbutoxy)phenyl]butan-1-ol;hydrochloride
CID 160514502
2,2-dimethyl-4-phenoxybutan-1-ol
CID 66024282
2-amino-2-methyl-6-(4-propan-2-ylphenoxy)hexan-1-ol
CID 64804948

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol (CID 22728170) is 2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol is Cc1cc(CCCCOc2ccccc2)sc1CCC(C)(N)CO.
What is the InChIKey of 2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol?
The InChIKey is RJXRKILXLSRKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2S/c1-16-14-18(24-19(16)11-12-20(2,21)15-22)10-6-7-13-23-17-8-4-3-5-9-17/h3-5,8-9,14,22H,6-7,10-13,15,21H2,1-2H3.
What are the key properties of 2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol has a molecular weight of 347.52 g/mol, XLogP of 4.10, 10 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-[3-methyl-5-(4-phenoxybutyl)thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 22728170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).