N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine

C17H21NO2S — CID 15326859

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
SMILESCOc1ccc(CNCCSc2ccccc2)cc1OC
InChIInChI=1S/C17H21NO2S/c1-19-16-9-8-14(12-17(16)20-2)13-18-10-11-21-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyFTMHTEPPBYERTC-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.59
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine

N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine (PubChem CID 15326859) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
PubChem CID15326859
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
SMILESCOc1ccc(CNCCSc2ccccc2)cc1OC
InChIInChI=1S/C17H21NO2S/c1-19-16-9-8-14(12-17(16)20-2)13-18-10-11-21-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3
InChIKeyFTMHTEPPBYERTC-UHFFFAOYSA-N
XLogP3.59
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine
CID 79214023
3,4-dimethoxy-N-(2-phenylsulfanylethyl)aniline
CID 79213147
1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639231
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylpropan-1-amine
CID 22026275
2-phenylsulfanyl-N-[(4-trimethylsilylphenyl)methyl]ethanamine
CID 103437612
N-(1H-indol-6-ylmethyl)-2-phenylsulfanylethanamine
CID 102910230

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine (CID 15326859) is N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine is COc1ccc(CNCCSc2ccccc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is FTMHTEPPBYERTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-19-16-9-8-14(12-17(16)20-2)13-18-10-11-21-15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine?
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 303.43 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 15326859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).