N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide

C13H22N2O4S — CID 103611740

IUPACN-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
SMILESCOc1ccc(CNCCCNS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C13H22N2O4S/c1-18-12-6-5-11(13(9-12)19-2)10-14-7-4-8-15-20(3,16)17/h5-6,9,14-15H,4,7-8,10H2,1-3H3
InChIKeyKOEJLABRLRQYGI-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.73
Rot. Bonds9

About N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide

N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide (PubChem CID 103611740) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
PubChem CID103611740
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC NameN-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide
SMILESCOc1ccc(CNCCCNS(C)(=O)=O)c(OC)c1
InChIInChI=1S/C13H22N2O4S/c1-18-12-6-5-11(13(9-12)19-2)10-14-7-4-8-15-20(3,16)17/h5-6,9,14-15H,4,7-8,10H2,1-3H3
InChIKeyKOEJLABRLRQYGI-UHFFFAOYSA-N
XLogP0.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.73
H-Bond Donors ≤ 52
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]-N-ethylpropane-1,3-diamine
CID 17215620
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 81105409
2-[3-[(2,4-dimethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17213990
N-[(2,4-dimethoxyphenyl)methyl]heptan-1-amine
CID 4719115
N-[(2,4-dimethoxyphenyl)methyl]hexan-1-amine
CID 4722370
N-[(2,4-dimethoxyphenyl)methyl]-2-propylsulfonylethanamine
CID 106723733
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
5-[(2,4-dimethoxyphenyl)methylamino]pentanamide
CID 106234712
N-[(2,4-dimethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 4105922
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide (CID 103611740) is N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide is COc1ccc(CNCCCNS(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide?
The InChIKey is KOEJLABRLRQYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-18-12-6-5-11(13(9-12)19-2)10-14-7-4-8-15-20(3,16)17/h5-6,9,14-15H,4,7-8,10H2,1-3H3.
What are the key properties of N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide?
N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2,4-dimethoxyphenyl)methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 103611740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).