N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine

C15H25NO3S — CID 43207436

IUPACN-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO3S/c1-12(2)19-11-5-10-16-13(3)14-6-8-15(9-7-14)20(4,17)18/h6-9,12-13,16H,5,10-11H2,1-4H3
InChIKeyWKBYCIYUJZHXCZ-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.56
Rot. Bonds8

About N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine

N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 43207436) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID43207436
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO3S/c1-12(2)19-11-5-10-16-13(3)14-6-8-15(9-7-14)20(4,17)18/h6-9,12-13,16H,5,10-11H2,1-4H3
InChIKeyWKBYCIYUJZHXCZ-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.56
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

3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 115704386
3-propan-2-yloxy-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43108754
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336
3-propan-2-yloxy-N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 43102654
1-(4-methylsulfonylphenyl)-2-(2-propan-2-yloxyethylamino)ethanol
CID 104760199
N-[1-(3,4-dichlorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43105122
2-ethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 115724383
2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine
CID 60817783
3-propan-2-yloxy-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62089262
N,N-dimethyl-3-[1-(4-methylsulfonylphenyl)ethylamino]propanamide
CID 60925806
4-[1-(3-aminopropylamino)ethyl]benzenesulfonamide
CID 60890115

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine (CID 43207436) is N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is WKBYCIYUJZHXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-12(2)19-11-5-10-16-13(3)14-6-8-15(9-7-14)20(4,17)18/h6-9,12-13,16H,5,10-11H2,1-4H3.
What are the key properties of N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine?
N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 43207436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).