N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine

C11H16ClNO2S — CID 103991082

IUPACN-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
SMILESCc1cc(CNCCS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C11H16ClNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyYPRCYUVAFRKLCX-UHFFFAOYSA-N
MW261.77 g/mol
LogP1.78
Rot. Bonds5

About N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine

N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine (PubChem CID 103991082) has the molecular formula C11H16ClNO2S and a molecular weight of 261.77 g/mol. Its IUPAC name is N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
PubChem CID103991082
Molecular FormulaC11H16ClNO2S
Molecular Weight261.77 g/mol
Exact Mass261.06
IUPAC NameN-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
SMILESCc1cc(CNCCS(C)(=O)=O)ccc1Cl
InChIInChI=1S/C11H16ClNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyYPRCYUVAFRKLCX-UHFFFAOYSA-N
XLogP1.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.77
LogP ≤ 51.78
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-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
CID 106833820
N-[(4-chloro-3-methylphenyl)methyl]-3-fluoropropan-1-amine
CID 103991396
N-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
N'-[(4-chloro-3-methylphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410258
N-[(3,5-dimethylphenyl)methyl]-2-methylsulfonylethanamine
CID 61030356
N-[(4-chloro-3-methylphenyl)methyl]-3-methoxypropan-1-amine
CID 103990923
N-[(4-chloro-3-methylphenyl)methyl]-1-phenylmethanamine
CID 103990933
2-fluoro-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 107685628
N-[(2-chloro-5-fluorophenyl)methyl]-2-methylsulfonylethanamine
CID 102615517
2-methoxy-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 54932020
N-[(4-chloro-3-methylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 113362652
2-chloro-N-[(4-chloro-3-methylphenyl)methyl]prop-2-en-1-amine
CID 103991295

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine?
The IUPAC name of N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine (CID 103991082) is N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine.
What is the SMILES notation for N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine?
The canonical SMILES for N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine is Cc1cc(CNCCS(C)(=O)=O)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine?
The InChIKey is YPRCYUVAFRKLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3.
What are the key properties of N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine?
N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine has a molecular weight of 261.77 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 103991082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).