N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide

C13H22N2O2S — CID 113260022

IUPACN-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide
SMILESCc1ccc(C(C)NCCCNS(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-11-5-7-13(8-6-11)12(2)14-9-4-10-15-18(3,16)17/h5-8,12,14-15H,4,9-10H2,1-3H3
InChIKeyGRDQAMGNWLXQIX-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.58
Rot. Bonds7

About N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide

N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide (PubChem CID 113260022) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide
PubChem CID113260022
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC NameN-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide
SMILESCc1ccc(C(C)NCCCNS(C)(=O)=O)cc1
InChIInChI=1S/C13H22N2O2S/c1-11-5-7-13(8-6-11)12(2)14-9-4-10-15-18(3,16)17/h5-8,12,14-15H,4,9-10H2,1-3H3
InChIKeyGRDQAMGNWLXQIX-UHFFFAOYSA-N
XLogP1.58
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide
CID 103776555
N-[3-[1-(2,6-difluorophenyl)ethylamino]propyl]methanesulfonamide
CID 103776626
N-[2-[1-(4-butylphenyl)ethylamino]ethyl]methanesulfonamide
CID 43208219
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356672
4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356259
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
5-methyl-N-[1-(4-methylphenyl)ethyl]hexan-1-amine
CID 115325063
N-[3-(1-thiophen-2-ylethylamino)propyl]methanesulfonamide
CID 115708210
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
methyl 4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81355699
N-[2-methyl-1-[1-(4-methylphenyl)ethylamino]propan-2-yl]methanesulfonamide
CID 63859656

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide (CID 113260022) is N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide is Cc1ccc(C(C)NCCCNS(C)(=O)=O)cc1.
What is the InChIKey of N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide?
The InChIKey is GRDQAMGNWLXQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-11-5-7-13(8-6-11)12(2)14-9-4-10-15-18(3,16)17/h5-8,12,14-15H,4,9-10H2,1-3H3.
What are the key properties of N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide?
N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide has a molecular weight of 270.40 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide is sourced from PubChem (CID 113260022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).