N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine

C15H25NO3S — CID 64647084

IUPACN-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(CS(=O)(=O)CCC)c1
InChIInChI=1S/C15H25NO3S/c1-4-8-16-11-13-6-7-15(19-3)14(10-13)12-20(17,18)9-5-2/h6-7,10,16H,4-5,8-9,11-12H2,1-3H3
InChIKeyCAWVDKVIOXNTKA-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.52
Rot. Bonds9

About N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine

N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine (PubChem CID 64647084) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine
PubChem CID64647084
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(CS(=O)(=O)CCC)c1
InChIInChI=1S/C15H25NO3S/c1-4-8-16-11-13-6-7-15(19-3)14(10-13)12-20(17,18)9-5-2/h6-7,10,16H,4-5,8-9,11-12H2,1-3H3
InChIKeyCAWVDKVIOXNTKA-UHFFFAOYSA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[4-methoxy-3-(2-methoxyethylsulfonylmethyl)phenyl]methyl]ethanamine
CID 64646928
[4-methoxy-3-(propylsulfonylmethyl)phenyl]methanamine
CID 64646888
N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
N-[[4-methoxy-3-(phenoxymethyl)phenyl]methyl]propan-1-amine
CID 62016883
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
ethyl 2-[[2-methoxy-5-(methylaminomethyl)phenyl]methylsulfonyl]acetate
CID 64674988
N-[[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 66276951
2-[[2-methoxy-5-(propylaminomethyl)phenyl]methyl]pyridazin-3-one
CID 62850131
N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine
CID 106723733
2-[(3-ethyl-4-methoxyphenyl)methylamino]acetonitrile
CID 115130978
N-[[5-(ethylaminomethyl)-2-methoxyphenyl]methyl]-N-propan-2-ylpropan-1-amine
CID 62017221

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine (CID 64647084) is N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OC)c(CS(=O)(=O)CCC)c1.
What is the InChIKey of N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine?
The InChIKey is CAWVDKVIOXNTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-4-8-16-11-13-6-7-15(19-3)14(10-13)12-20(17,18)9-5-2/h6-7,10,16H,4-5,8-9,11-12H2,1-3H3.
What are the key properties of N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine?
N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(propylsulfonylmethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 64647084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).