N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine

C22H25NO3S — CID 166130338

IUPACN-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine
SMILESCOc1cc(OC)c(OC)cc1CCNCc1ccc(-c2ccccc2)s1
InChIInChI=1S/C22H25NO3S/c1-24-19-14-21(26-3)20(25-2)13-17(19)11-12-23-15-18-9-10-22(27-18)16-7-5-4-6-8-16/h4-10,13-14,23H,11-12,15H2,1-3H3
InChIKeyTYOPGSVJPGTVSI-UHFFFAOYSA-N
MW383.51 g/mol
LogP4.77
Rot. Bonds9

About N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine

N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine (PubChem CID 166130338) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine
PubChem CID166130338
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC NameN-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine
SMILESCOc1cc(OC)c(OC)cc1CCNCc1ccc(-c2ccccc2)s1
InChIInChI=1S/C22H25NO3S/c1-24-19-14-21(26-3)20(25-2)13-17(19)11-12-23-15-18-9-10-22(27-18)16-7-5-4-6-8-16/h4-10,13-14,23H,11-12,15H2,1-3H3
InChIKeyTYOPGSVJPGTVSI-UHFFFAOYSA-N
XLogP4.77
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[(5-phenylthiophen-2-yl)methyl]ethanamine
CID 43222657
2-(2-methoxy-5-methylphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 8851253
2-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 17206586
2,6-dimethoxy-N-[(5-phenylthiophen-2-yl)methyl]benzamide
CID 110292490
N-[(5-phenylthiophen-2-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 62197933
2-(1-methylimidazol-2-yl)-N-[(5-phenylthiophen-2-yl)methyl]ethanamine
CID 61212219
[2-(2,4,5-trimethoxyphenyl)ethylamino]methanethiol
CID 115228309
2-(2,5-dimethoxy-4-nitrophenyl)-N-[(2-phenylphenyl)methyl]ethanamine
CID 175819744
2-(4-chloro-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 46856354
N-[(5-phenylthiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43224626
N-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 43287183
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 106259683

Frequently Asked Questions

What is the IUPAC name of N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine?
The IUPAC name of N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine (CID 166130338) is N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine?
The canonical SMILES for N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine is COc1cc(OC)c(OC)cc1CCNCc1ccc(-c2ccccc2)s1.
What is the InChIKey of N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine?
The InChIKey is TYOPGSVJPGTVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-24-19-14-21(26-3)20(25-2)13-17(19)11-12-23-15-18-9-10-22(27-18)16-7-5-4-6-8-16/h4-10,13-14,23H,11-12,15H2,1-3H3.
What are the key properties of N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine?
N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine has a molecular weight of 383.51 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenylthiophen-2-yl)methyl]-2-(2,4,5-trimethoxyphenyl)ethanamine is sourced from PubChem (CID 166130338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).