N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine

C14H23NO4S — CID 106723733

IUPACN-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1ccc(OC)cc1OC
InChIInChI=1S/C14H23NO4S/c1-4-8-20(16,17)9-7-15-11-12-5-6-13(18-2)10-14(12)19-3/h5-6,10,15H,4,7-9,11H2,1-3H3
InChIKeyLTYQVAQNRGZYAO-UHFFFAOYSA-N
MW301.41 g/mol
LogP1.62
Rot. Bonds9

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

N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine (PubChem CID 106723733) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine
PubChem CID106723733
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine
SMILESCCCS(=O)(=O)CCNCc1ccc(OC)cc1OC
InChIInChI=1S/C14H23NO4S/c1-4-8-20(16,17)9-7-15-11-12-5-6-13(18-2)10-14(12)19-3/h5-6,10,15H,4,7-9,11H2,1-3H3
InChIKeyLTYQVAQNRGZYAO-UHFFFAOYSA-N
XLogP1.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905855
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
CID 103611740
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
3-[(2,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61059017
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 81105409
2-[(2,4-dimethoxyphenyl)methylamino]ethylcarbamic acid
CID 155211996
N-[(2,4-dimethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 4105922

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine (CID 106723733) is N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine is CCCS(=O)(=O)CCNCc1ccc(OC)cc1OC.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine?
The InChIKey is LTYQVAQNRGZYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-4-8-20(16,17)9-7-15-11-12-5-6-13(18-2)10-14(12)19-3/h5-6,10,15H,4,7-9,11H2,1-3H3.
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine?
N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine has a molecular weight of 301.41 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine is sourced from PubChem (CID 106723733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).