N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine

C12H19NO2S — CID 98015477

IUPACN-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine
SMILESCCNCCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-3-13-10-4-5-11-6-8-12(9-7-11)16(2,14)15/h6-9,13H,3-5,10H2,1-2H3
InChIKeyZNKDPIWLBSJBFF-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.63
Rot. Bonds6

About N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine

N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine (PubChem CID 98015477) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine
PubChem CID98015477
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC NameN-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine
SMILESCCNCCCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO2S/c1-3-13-10-4-5-11-6-8-12(9-7-11)16(2,14)15/h6-9,13H,3-5,10H2,1-2H3
InChIKeyZNKDPIWLBSJBFF-UHFFFAOYSA-N
XLogP1.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(4-methylsulfonylphenoxy)propan-1-amine
CID 43807218
N'-[2-(4-methylsulfonylphenyl)ethyl]ethane-1,2-diamine
CID 115195453
N-ethyl-3-(4-fluorophenyl)propan-1-amine
CID 58997646
2-methyl-N-[2-(4-methylsulfonylphenyl)ethyl]propan-2-amine
CID 96676880
1-(4-bromobutyl)-4-methylsulfonylbenzene
CID 83967555
N,N'-bis[3-[(4-methylsulfonylphenyl)methylamino]propyl]heptane-1,7-diamine;tetrahydrochloride
CID 14791342
1-ethyl-4-methylsulfonylbenzene
CID 143759723
4-(4-methylsulfonylphenyl)butanamide
CID 66848825
methyl 4-(4-methylsulfonylphenyl)butanoate
CID 98784574
N-propyl-3-(4-propylphenyl)propan-1-amine
CID 64503973
5-(4-methylsulfonylphenyl)pentanoic acid
CID 98784573
N-ethyl-N'-[3-(4-methoxyphenyl)propyl]propane-1,3-diamine
CID 113410167

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine?
The IUPAC name of N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine (CID 98015477) is N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine.
What is the SMILES notation for N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine?
The canonical SMILES for N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine is CCNCCCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine?
The InChIKey is ZNKDPIWLBSJBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-3-13-10-4-5-11-6-8-12(9-7-11)16(2,14)15/h6-9,13H,3-5,10H2,1-2H3.
What are the key properties of N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine?
N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine has a molecular weight of 241.36 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-methylsulfonylphenyl)propan-1-amine is sourced from PubChem (CID 98015477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).