N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine

C16H21NO2S2 — CID 64651348

IUPACN-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine
SMILESCOc1ccc(CNC(C)C)cc1CS(=O)c1cccs1
InChIInChI=1S/C16H21NO2S2/c1-12(2)17-10-13-6-7-15(19-3)14(9-13)11-21(18)16-5-4-8-20-16/h4-9,12,17H,10-11H2,1-3H3
InChIKeyFTDLADDJUFIUKH-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.56
Rot. Bonds7

About N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine

N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine (PubChem CID 64651348) has the molecular formula C16H21NO2S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine
PubChem CID64651348
Molecular FormulaC16H21NO2S2
Molecular Weight323.48 g/mol
Exact Mass323.10
IUPAC NameN-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine
SMILESCOc1ccc(CNC(C)C)cc1CS(=O)c1cccs1
InChIInChI=1S/C16H21NO2S2/c1-12(2)17-10-13-6-7-15(19-3)14(9-13)11-21(18)16-5-4-8-20-16/h4-9,12,17H,10-11H2,1-3H3
InChIKeyFTDLADDJUFIUKH-UHFFFAOYSA-N
XLogP3.56
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612982
N-[[3-[[ethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]methyl]propan-2-amine
CID 62018907
N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
CID 64609414
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclopropanamine
CID 62018353
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63982927
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 60657605
1-[3-[(2-fluorophenyl)sulfinylmethyl]-4-methoxyphenyl]-N-methylmethanamine
CID 64658336
N-[[3-(butan-2-ylsulfinylmethyl)-4-methoxyphenyl]methyl]ethanamine
CID 64652313
N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117
1-[3-(benzylsulfinylmethyl)-4-methoxyphenyl]-N-methylmethanamine
CID 64660300
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
CID 79672170

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine (CID 64651348) is N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine is COc1ccc(CNC(C)C)cc1CS(=O)c1cccs1.
What is the InChIKey of N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine?
The InChIKey is FTDLADDJUFIUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S2/c1-12(2)17-10-13-6-7-15(19-3)14(9-13)11-21(18)16-5-4-8-20-16/h4-9,12,17H,10-11H2,1-3H3.
What are the key properties of N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine?
N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine has a molecular weight of 323.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(thiophen-2-ylsulfinylmethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 64651348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).