N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine

C11H16ClNO2S — CID 115632586

IUPACN-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
SMILESCOc1ccc(Cl)cc1CNCCS(C)=O
InChIInChI=1S/C11H16ClNO2S/c1-15-11-4-3-10(12)7-9(11)8-13-5-6-16(2)14/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyDWLINLXXTXPMJN-UHFFFAOYSA-N
MW261.77 g/mol
LogP1.82
Rot. Bonds6

About N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine

N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine (PubChem CID 115632586) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
PubChem CID115632586
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC NameN-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine
SMILESCOc1ccc(Cl)cc1CNCCS(C)=O
InChIInChI=1S/C11H16ClNO2S/c1-15-11-4-3-10(12)7-9(11)8-13-5-6-16(2)14/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyDWLINLXXTXPMJN-UHFFFAOYSA-N
XLogP1.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632837
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
N-[(2-bromo-5-chlorophenyl)methyl]-2-methylsulfinylethanamine
CID 115660120
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959
2-[(5-chloro-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222884
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-difluorophenyl)ethanamine
CID 62315529
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylsulfinylethanamine
CID 115632650
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(4-chlorophenyl)methanamine
CID 43410760
N-[(5-chloro-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17331816
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-methoxybutan-1-amine
CID 114162976
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)ethanamine
CID 43410931

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
The IUPAC name of N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine (CID 115632586) is N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine.
What is the SMILES notation for N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
The canonical SMILES for N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine is COc1ccc(Cl)cc1CNCCS(C)=O.
What is the InChIKey of N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
The InChIKey is DWLINLXXTXPMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-15-11-4-3-10(12)7-9(11)8-13-5-6-16(2)14/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine?
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine has a molecular weight of 261.77 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylsulfinylethanamine is sourced from PubChem (CID 115632586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).