N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine

C12H19NO3S — CID 63191009

IUPACN-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine
SMILESCNCc1cccc(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19NO3S/c1-13-10-11-5-3-6-12(9-11)16-7-4-8-17(2,14)15/h3,5-6,9,13H,4,7-8,10H2,1-2H3
InChIKeyZFTTZHNQUDZJDY-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.22
Rot. Bonds7

About N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine

N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine (PubChem CID 63191009) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine
PubChem CID63191009
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC NameN-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine
SMILESCNCc1cccc(OCCCS(C)(=O)=O)c1
InChIInChI=1S/C12H19NO3S/c1-13-10-11-5-3-6-12(9-11)16-7-4-8-17(2,14)15/h3,5-6,9,13H,4,7-8,10H2,1-2H3
InChIKeyZFTTZHNQUDZJDY-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.22
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-[3-(methylaminomethyl)phenoxy]propan-1-ol
CID 57355503
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905042
6-[3-(methylaminomethyl)phenoxy]hexan-1-ol
CID 107702363
1-[3-[2-(3-fluorophenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62459750
N-ethyl-2-[3-(methylaminomethyl)phenoxy]ethanamine
CID 141109153
1-[3-[2-[3-(2-methoxyethoxy)propoxy]ethoxy]phenyl]-N-methylmethanamine
CID 103406632
1-[3-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]phenyl]-N-methylmethanamine
CID 103181050
difluoromethane;1-[3-(fluoromethoxy)phenyl]-N-methylmethanamine;molecular hydrogen
CID 145483741
1-[3-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 22931996
(1S)-1-[3-(3-methylsulfonylpropoxy)phenyl]ethanol
CID 78933948
N-methyl-N-[2-[3-(methylaminomethyl)phenoxy]ethyl]propan-1-amine
CID 62416994
N-methyl-1-[3-(2-pent-4-enoxyethoxy)phenyl]methanamine
CID 79112841

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine?
The IUPAC name of N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine (CID 63191009) is N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine is CNCc1cccc(OCCCS(C)(=O)=O)c1.
What is the InChIKey of N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine?
The InChIKey is ZFTTZHNQUDZJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-13-10-11-5-3-6-12(9-11)16-7-4-8-17(2,14)15/h3,5-6,9,13H,4,7-8,10H2,1-2H3.
What are the key properties of N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine?
N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine has a molecular weight of 257.35 g/mol, XLogP of 1.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine is sourced from PubChem (CID 63191009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).