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

C12H18ClNO2S — CID 106833820

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-3-17(15,16)7-6-14-9-11-5-4-10(2)12(13)8-11/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyUXFXMYUMPHNZEO-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.17
Rot. Bonds6

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

N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine (PubChem CID 106833820) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
PubChem CID106833820
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine
SMILESCCS(=O)(=O)CCNCc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H18ClNO2S/c1-3-17(15,16)7-6-14-9-11-5-4-10(2)12(13)8-11/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyUXFXMYUMPHNZEO-UHFFFAOYSA-N
XLogP2.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.17
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-[(3,4-dichlorophenyl)methyl]-2-ethylsulfonylethanamine
CID 103643069
N-[(4-chloro-3-methylphenyl)methyl]-2-methylsulfonylethanamine
CID 103991082
2-chloro-4-(ethylsulfonylmethyl)-1-methylbenzene
CID 167629819
2-ethylsulfonyl-N-[(3-methylphenyl)methyl]ethanamine
CID 60902906
3-[(3-chloro-4-methylphenyl)methylamino]-N-propylpropanamide
CID 106816742
N-[(3-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106815995
1-(4-bromophenyl)-N-[(3-chloro-4-methylphenyl)methyl]methanamine
CID 106816098
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 3673362
N-[(3-chloro-4-methylphenyl)methyl]-4-methylpentan-1-amine
CID 106816670
2-[(3-chloro-4-methylphenyl)methylamino]ethyl carbamate
CID 106817060
N-[(3-chloro-4-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 106817046
N-[3-[[(3-chloro-4-methylphenyl)methylamino]methyl]phenyl]methanesulfonamide
CID 100665073

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine (CID 106833820) is N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine is CCS(=O)(=O)CCNCc1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine?
The InChIKey is UXFXMYUMPHNZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-17(15,16)7-6-14-9-11-5-4-10(2)12(13)8-11/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine?
N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine has a molecular weight of 275.80 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-ethylsulfonylethanamine is sourced from PubChem (CID 106833820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).