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

C21H27NOS — CID 22279943

IUPAC2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCc1ccc(CCCC#Cc2ccc(CCC(C)(N)CO)s2)cc1
InChIInChI=1S/C21H27NOS/c1-17-8-10-18(11-9-17)6-4-3-5-7-19-12-13-20(24-19)14-15-21(2,22)16-23/h8-13,23H,3-4,6,14-16,22H2,1-2H3
InChIKeyNBRLRDJNXBPWRJ-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.07
Rot. Bonds7

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

2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol (PubChem CID 22279943) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol
PubChem CID22279943
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol
SMILESCc1ccc(CCCC#Cc2ccc(CCC(C)(N)CO)s2)cc1
InChIInChI=1S/C21H27NOS/c1-17-8-10-18(11-9-17)6-4-3-5-7-19-12-13-20(24-19)14-15-21(2,22)16-23/h8-13,23H,3-4,6,14-16,22H2,1-2H3
InChIKeyNBRLRDJNXBPWRJ-UHFFFAOYSA-N
XLogP4.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-4-[5-(5-phenoxypent-1-ynyl)thiophen-2-yl]butan-1-ol
CID 22279654
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-[4-(4-chlorophenoxy)but-1-ynyl]thiophen-2-yl]-2-methylbutan-1-ol
CID 22279844
[2-amino-4-[5-[5-(3,5-dichlorophenyl)pent-1-ynyl]thiophen-2-yl]-2-methylbutyl] dihydrogen phosphate
CID 23031330
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-[3-[(4-methylphenyl)methoxy]prop-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 23031536
2-amino-2-methyl-4-[5-[2-(4-phenylphenyl)ethyl]thiophen-2-yl]butan-1-ol
CID 22279732
[2-amino-2-methyl-4-[5-[5-(3-methylthiophen-2-yl)pent-1-ynyl]thiophen-2-yl]butyl] dihydrogen phosphate
CID 66672893
2-amino-2-methyl-4-[5-[2-(4-propoxyphenyl)ethynyl]thiophen-2-yl]butan-1-ol
CID 22279917
2-amino-2-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]propane-1,3-diol
CID 143349364
2-amino-4-[4-(4-butylphenyl)phenyl]-2-methylbutan-1-ol
CID 69430601

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol (CID 22279943) is 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol is Cc1ccc(CCCC#Cc2ccc(CCC(C)(N)CO)s2)cc1.
What is the InChIKey of 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol?
The InChIKey is NBRLRDJNXBPWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c1-17-8-10-18(11-9-17)6-4-3-5-7-19-12-13-20(24-19)14-15-21(2,22)16-23/h8-13,23H,3-4,6,14-16,22H2,1-2H3.
What are the key properties of 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol?
2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol has a molecular weight of 341.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[5-[5-(4-methylphenyl)pent-1-ynyl]thiophen-2-yl]butan-1-ol is sourced from PubChem (CID 22279943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).