N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine

C17H21NOS — CID 63805953

IUPACN-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Sc1cccc(OC)c1
InChIInChI=1S/C17H21NOS/c1-3-11-18-13-14-7-4-5-10-17(14)20-16-9-6-8-15(12-16)19-2/h4-10,12,18H,3,11,13H2,1-2H3
InChIKeyVLAFQQSLDSIBGI-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.35
Rot. Bonds7

About N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63805953) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63805953
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1Sc1cccc(OC)c1
InChIInChI=1S/C17H21NOS/c1-3-11-18-13-14-7-4-5-10-17(14)20-16-9-6-8-15(12-16)19-2/h4-10,12,18H,3,11,13H2,1-2H3
InChIKeyVLAFQQSLDSIBGI-UHFFFAOYSA-N
XLogP4.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]-2-methylpropan-2-amine
CID 63805075
N-[1-[2-(3-methoxyphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286252
2-[2-(3-methoxyphenyl)sulfanylphenyl]ethanamine
CID 55239501
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
N-[[2-(4-methoxyphenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63804403
N-[(2-phenylsulfanylphenyl)methyl]ethanamine
CID 21402704
N-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63809843
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
N-[[2-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61032764
methyl 2-[2-(3-phenoxyphenyl)sulfanylphenyl]acetate
CID 15125730
(2R)-2-(3-methoxyphenyl)sulfanyl-N-propylpropanamide
CID 94809014
1-[2-(3-methoxyphenyl)sulfanylphenyl]ethanol
CID 15115029

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine (CID 63805953) is N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccccc1Sc1cccc(OC)c1.
What is the InChIKey of N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is VLAFQQSLDSIBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-3-11-18-13-14-7-4-5-10-17(14)20-16-9-6-8-15(12-16)19-2/h4-10,12,18H,3,11,13H2,1-2H3.
What are the key properties of N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 287.43 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methoxyphenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63805953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).