N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine

C15H25NO3S — CID 62583062

IUPACN-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
SMILESCCCCCCNCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H25NO3S/c1-3-4-5-6-10-16-11-12-19-14-8-7-9-15(13-14)20(2,17)18/h7-9,13,16H,3-6,10-12H2,1-2H3
InChIKeyKVWDURFIHWMFTA-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.64
Rot. Bonds10

About N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine

N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine (PubChem CID 62583062) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
PubChem CID62583062
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
SMILESCCCCCCNCCOc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H25NO3S/c1-3-4-5-6-10-16-11-12-19-14-8-7-9-15(13-14)20(2,17)18/h7-9,13,16H,3-6,10-12H2,1-2H3
InChIKeyKVWDURFIHWMFTA-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-methylsulfonylphenoxy)-N-propylpentan-1-amine
CID 62486291
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
N-[2-(4-methylsulfonylphenoxy)ethyl]butan-1-amine
CID 62584720
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
N-(cyclopropylmethyl)-2-(3-methylsulfonylphenoxy)ethanamine
CID 55093216
N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine
CID 62582496
N-[2-(3-methylsulfonylphenoxy)ethyl]pentan-2-amine
CID 62583058
butyl 2-(3-methylsulfonylphenoxy)acetate
CID 54942460
N-[2-(3-chlorophenoxy)ethyl]butan-1-amine
CID 60684753
6-(3-methylsulfonylphenoxy)hexan-1-ol
CID 107705404
3-octadecoxybenzenesulfonamide
CID 142668832
N,N-diethyl-3-[2-(pentylamino)ethoxy]aniline
CID 63515922

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine?
The IUPAC name of N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine (CID 62583062) is N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine.
What is the SMILES notation for N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine?
The canonical SMILES for N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine is CCCCCCNCCOc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine?
The InChIKey is KVWDURFIHWMFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-3-4-5-6-10-16-11-12-19-14-8-7-9-15(13-14)20(2,17)18/h7-9,13,16H,3-6,10-12H2,1-2H3.
What are the key properties of N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine?
N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine is sourced from PubChem (CID 62583062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).