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

C16H27NO3S — CID 115704386

IUPAC3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
SMILESCCCCOCCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H27NO3S/c1-4-5-12-20-13-6-11-17-14(2)15-7-9-16(10-8-15)21(3,18)19/h7-10,14,17H,4-6,11-13H2,1-3H3
InChIKeyBEPJMFNYFSYUOI-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.95
Rot. Bonds10

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

3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine (PubChem CID 115704386) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
PubChem CID115704386
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
SMILESCCCCOCCCNC(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H27NO3S/c1-4-5-12-20-13-6-11-17-14(2)15-7-9-16(10-8-15)21(3,18)19/h7-10,14,17H,4-6,11-13H2,1-3H3
InChIKeyBEPJMFNYFSYUOI-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 52.95
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

N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43207436
3-butoxy-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115704468
3-butoxy-N-[1-(4-fluorophenyl)ethyl]propan-1-amine
CID 113219272
methyl 4-[1-(4-methylsulfonylphenyl)ethylamino]butanoate
CID 60782665
4-[1-(3-propoxypropylamino)ethyl]phenol
CID 82941450
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336
4-[1-(butylamino)ethyl]-N,N-dimethylbenzenesulfonamide
CID 60960679
2,2-dimethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]ethanamine
CID 60817783
N-[1-(4-propan-2-yloxyphenyl)ethyl]pentan-1-amine
CID 43102192
2-ethoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 115724383
N-[1-(4-ethoxyphenyl)ethyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43206881
3-(2-methoxyethoxy)-N-[1-(4-propylphenyl)ethyl]propan-1-amine
CID 43206900

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine (CID 115704386) is 3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine is CCCCOCCCNC(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
The InChIKey is BEPJMFNYFSYUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-5-12-20-13-6-11-17-14(2)15-7-9-16(10-8-15)21(3,18)19/h7-10,14,17H,4-6,11-13H2,1-3H3.
What are the key properties of 3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine?
3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine has a molecular weight of 313.46 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[1-(4-methylsulfonylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 115704386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).