1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine

C12H18ClNO3S — CID 112608503

IUPAC1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-14-9-10-5-3-6-11(13)12(10)17-7-4-8-18(2,15)16/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyFYVRCDJNYJSZOF-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.87
Rot. Bonds7

About 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine

1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine (PubChem CID 112608503) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
PubChem CID112608503
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cccc(Cl)c1OCCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-14-9-10-5-3-6-11(13)12(10)17-7-4-8-18(2,15)16/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyFYVRCDJNYJSZOF-UHFFFAOYSA-N
XLogP1.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 51.87
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

1-[3-chloro-2-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 112608474
1-[3-bromo-2-(2-methylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 61390154
1-(3-chloro-2-ethoxyphenyl)-N-methylmethanamine
CID 58664109
1-[3-chloro-2-(3-methylbutoxy)phenyl]-N-methylmethanamine
CID 112608537
1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
CID 55160595
1-[2-chloro-6-(methylaminomethyl)phenoxy]-2-phenylpropan-2-ol
CID 115952355
1-[3-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608649
1-[3-chloro-2-(thiophen-3-ylmethoxy)phenyl]-N-methylmethanamine
CID 112608676
N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114319785
N-[[3-chloro-2-(4-methoxybutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 104647181
N-methyl-1-[3-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 63191009
1-[2-(2-bromoprop-2-enoxy)-3-chlorophenyl]-N-methylmethanamine
CID 112608720

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine (CID 112608503) is 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine is CNCc1cccc(Cl)c1OCCCS(C)(=O)=O.
What is the InChIKey of 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine?
The InChIKey is FYVRCDJNYJSZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-14-9-10-5-3-6-11(13)12(10)17-7-4-8-18(2,15)16/h3,5-6,14H,4,7-9H2,1-2H3.
What are the key properties of 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine?
1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine has a molecular weight of 291.80 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 112608503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).