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

C15H25NO3S2 — CID 64609414

IUPACN-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
SMILESCOc1ccc(CNC(C)C)cc1CSCCS(C)(=O)=O
InChIInChI=1S/C15H25NO3S2/c1-12(2)16-10-13-5-6-15(19-3)14(9-13)11-20-7-8-21(4,17)18/h5-6,9,12,16H,7-8,10-11H2,1-4H3
InChIKeyMROWAYXESOVTAB-UHFFFAOYSA-N
MW331.50 g/mol
LogP2.47
Rot. Bonds9

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

N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine (PubChem CID 64609414) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
PubChem CID64609414
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC NameN-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine
SMILESCOc1ccc(CNC(C)C)cc1CSCCS(C)(=O)=O
InChIInChI=1S/C15H25NO3S2/c1-12(2)16-10-13-5-6-15(19-3)14(9-13)11-20-7-8-21(4,17)18/h5-6,9,12,16H,7-8,10-11H2,1-4H3
InChIKeyMROWAYXESOVTAB-UHFFFAOYSA-N
XLogP2.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(butylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612117
N-[[3-(ethylsulfanylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64612982
3-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methylsulfanyl]propane-1,2-diol
CID 79672170
methyl 3-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfanyl]propanoate
CID 64613313
N-[[3-[[ethyl(propan-2-yl)amino]methyl]-4-methoxyphenyl]methyl]propan-2-amine
CID 62018907
N-[[3-chloro-4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 81160678
N-[[3-(ethylsulfinylmethyl)-4-methoxyphenyl]methyl]propan-2-amine
CID 64652536
N-[[3-bromo-4-(2-methylsulfonylethoxy)phenyl]methyl]propan-2-amine
CID 63045692
N-[[4-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methyl]propan-2-amine
CID 43807428
N-[[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclopropanamine
CID 62018353
N-[[4-methoxy-3-(propylsulfanylmethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 64614917
N-[[4-methoxy-3-(2-methylpropylsulfanylmethyl)phenyl]methyl]ethanamine
CID 64610295

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine (CID 64609414) is N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine is COc1ccc(CNC(C)C)cc1CSCCS(C)(=O)=O.
What is the InChIKey of N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine?
The InChIKey is MROWAYXESOVTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-12(2)16-10-13-5-6-15(19-3)14(9-13)11-20-7-8-21(4,17)18/h5-6,9,12,16H,7-8,10-11H2,1-4H3.
What are the key properties of N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine?
N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine has a molecular weight of 331.50 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(2-methylsulfonylethylsulfanylmethyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 64609414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).