N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine

C16H27NO3S — CID 106722068

IUPACN-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCCS(=O)(=O)CCOc1ccc(CCC(C)NC)cc1
InChIInChI=1S/C16H27NO3S/c1-4-12-21(18,19)13-11-20-16-9-7-15(8-10-16)6-5-14(2)17-3/h7-10,14,17H,4-6,11-13H2,1-3H3
InChIKeyVBRPDKVVSASWDS-UHFFFAOYSA-N
MW313.46 g/mol
LogP2.43
Rot. Bonds10

About N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine

N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine (PubChem CID 106722068) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
PubChem CID106722068
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC NameN-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCCS(=O)(=O)CCOc1ccc(CCC(C)NC)cc1
InChIInChI=1S/C16H27NO3S/c1-4-12-21(18,19)13-11-20-16-9-7-15(8-10-16)6-5-14(2)17-3/h7-10,14,17H,4-6,11-13H2,1-3H3
InChIKeyVBRPDKVVSASWDS-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-1-[4-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106722425
(2R)-4-(4-ethoxyphenyl)-N-methylbutan-2-amine
CID 93007407
1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726492
1-(chloromethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726467
1-[4-(3-ethylsulfonylpropoxy)phenyl]-N-methylpropan-2-amine
CID 115494825
1-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine
CID 106728342
1-[4-(2-ethylsulfonylethoxy)phenyl]-N-propylpropan-2-amine
CID 115495201
4-(4-butoxyphenyl)-N-propan-2-ylbutan-2-amine;hydrochloride
CID 19885187
2-[4-[3-(methylamino)butyl]phenoxy]-N-propan-2-ylacetamide
CID 43279744
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795
4-[4-[2-(dimethylamino)ethoxy]phenyl]-N-propylbutan-2-amine
CID 43279821
4-[4-(2-fluoroethoxy)phenyl]-N-propylbutan-2-amine
CID 80699637

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine?
The IUPAC name of N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine (CID 106722068) is N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine.
What is the SMILES notation for N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine?
The canonical SMILES for N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine is CCCS(=O)(=O)CCOc1ccc(CCC(C)NC)cc1.
What is the InChIKey of N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine?
The InChIKey is VBRPDKVVSASWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-4-12-21(18,19)13-11-20-16-9-7-15(8-10-16)6-5-14(2)17-3/h7-10,14,17H,4-6,11-13H2,1-3H3.
What are the key properties of N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine?
N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine has a molecular weight of 313.46 g/mol, XLogP of 2.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-(2-propylsulfonylethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 106722068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).