1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine

C12H18ClNO3S — CID 55160595

IUPAC1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-14-9-10-8-11(13)4-5-12(10)17-6-3-7-18(2,15)16/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyVRPWDMCUMCWNEI-UHFFFAOYSA-N
MW291.80 g/mol
LogP1.87
Rot. Bonds7

About 1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine

1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine (PubChem CID 55160595) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
PubChem CID55160595
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
SMILESCNCc1cc(Cl)ccc1OCCCS(C)(=O)=O
InChIInChI=1S/C12H18ClNO3S/c1-14-9-10-8-11(13)4-5-12(10)17-6-3-7-18(2,15)16/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyVRPWDMCUMCWNEI-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-[5-chloro-2-(3,3,3-trifluoropropoxy)phenyl]-N-methylmethanamine
CID 64554992
4-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890303
1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
CID 112608503
1-[5-chloro-2-(2-methylsulfonylethoxy)phenyl]propan-2-amine
CID 54937433
1-[5-chloro-2-(2-propoxyphenoxy)phenyl]-N-methylmethanamine
CID 114855156
1-[5-chloro-2-[(5-chloro-2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 43646631
1-[5-bromo-2-(2-tert-butylsulfonylethoxy)phenyl]-N-methylmethanamine
CID 106721991
5-chloro-2-(2-methylsulfonylethoxy)aniline
CID 56828923
1-(5-chloro-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 961380
1-[5-chloro-2-(pyrimidin-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 62699888
1-[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]-N-methylmethanamine
CID 60882008
1-[5-chloro-2-(3-methylsulfonylphenoxy)phenyl]-N-methylmethanamine
CID 114856490

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine (CID 55160595) is 1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine is CNCc1cc(Cl)ccc1OCCCS(C)(=O)=O.
What is the InChIKey of 1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine?
The InChIKey is VRPWDMCUMCWNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-14-9-10-8-11(13)4-5-12(10)17-6-3-7-18(2,15)16/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine?
1-[5-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-[5-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine is sourced from PubChem (CID 55160595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).