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

C16H28N2O2S — CID 103776555

IUPACN-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide
SMILESCCCCc1ccc(C(C)NCCCNS(C)(=O)=O)cc1
InChIInChI=1S/C16H28N2O2S/c1-4-5-7-15-8-10-16(11-9-15)14(2)17-12-6-13-18-21(3,19)20/h8-11,14,17-18H,4-7,12-13H2,1-3H3
InChIKeyJXBQUCNCSCGQOL-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.62
Rot. Bonds10

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

N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide (PubChem CID 103776555) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide
PubChem CID103776555
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC NameN-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide
SMILESCCCCc1ccc(C(C)NCCCNS(C)(=O)=O)cc1
InChIInChI=1S/C16H28N2O2S/c1-4-5-7-15-8-10-16(11-9-15)14(2)17-12-6-13-18-21(3,19)20/h8-11,14,17-18H,4-7,12-13H2,1-3H3
InChIKeyJXBQUCNCSCGQOL-UHFFFAOYSA-N
XLogP2.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.62
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-[2-[1-(4-butylphenyl)ethylamino]ethyl]methanesulfonamide
CID 43208219
N-[3-[1-(4-methylphenyl)ethylamino]propyl]methanesulfonamide
CID 113260022
3-methylsulfonyl-N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 54905763
N-[1-(4-butylphenyl)ethyl]-2-methylbutan-1-amine
CID 63477867
N-[1-(4-butylphenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 63478035
1-(4-butylphenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 60903436
N-[(4-butylphenyl)methyl]methanesulfonamide
CID 22246914
1-[1-(4-butylphenyl)ethylamino]pentan-3-ol
CID 115729098
N-[1-(4-ethylphenyl)ethyl]pentan-1-amine
CID 43080427
N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 43185206
1-[1-(4-butylphenyl)ethylamino]propan-2-ol
CID 43499262
1-(4-butylphenyl)-N-(pyridin-4-ylmethyl)ethanamine
CID 43204866

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide (CID 103776555) is N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide is CCCCc1ccc(C(C)NCCCNS(C)(=O)=O)cc1.
What is the InChIKey of N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide?
The InChIKey is JXBQUCNCSCGQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-4-5-7-15-8-10-16(11-9-15)14(2)17-12-6-13-18-21(3,19)20/h8-11,14,17-18H,4-7,12-13H2,1-3H3.
What are the key properties of N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide?
N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide has a molecular weight of 312.48 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-butylphenyl)ethylamino]propyl]methanesulfonamide is sourced from PubChem (CID 103776555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).