2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine

C15H18N2O3S — CID 63676679

IUPAC2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine
SMILESCOc1cc(NCc2ccc(S(C)(=O)=O)cc2)ccc1N
InChIInChI=1S/C15H18N2O3S/c1-20-15-9-12(5-8-14(15)16)17-10-11-3-6-13(7-4-11)21(2,18)19/h3-9,17H,10,16H2,1-2H3
InChIKeyWDSXVTAISGIRAH-UHFFFAOYSA-N
MW306.39 g/mol
LogP2.29
Rot. Bonds5

About 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine

2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine (PubChem CID 63676679) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine
PubChem CID63676679
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine
SMILESCOc1cc(NCc2ccc(S(C)(=O)=O)cc2)ccc1N
InChIInChI=1S/C15H18N2O3S/c1-20-15-9-12(5-8-14(15)16)17-10-11-3-6-13(7-4-11)21(2,18)19/h3-9,17H,10,16H2,1-2H3
InChIKeyWDSXVTAISGIRAH-UHFFFAOYSA-N
XLogP2.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-[(4-bromophenyl)methyl]-2-methoxybenzene-1,4-diamine
CID 55232940
N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylsulfonylaniline
CID 43426154
[3-[(4-amino-3-methoxyanilino)methyl]phenyl]methanol
CID 107231702
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
4-amino-N-(4-ethylphenyl)-3-methoxybenzenesulfonamide
CID 81441768
N-[[3-(methoxymethyl)phenyl]methyl]-4-methylsulfonylaniline
CID 61004280
2-methyl-4-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 81269901
N-(4-amino-3-methoxyphenyl)propane-1-sulfonamide
CID 43604998
4-[(3,4-dimethoxyanilino)methyl]benzohydrazide
CID 70810026
6-(4-amino-3-methoxyanilino)naphthalene-2-sulfonic acid
CID 143837185
2-methoxy-4-N-(3-methyl-2-propan-2-ylbutyl)benzene-1,4-diamine
CID 102903600
sodium 4-[bis[2-methoxy-4-[(4-nitrophenyl)methylamino]phenyl]methyl]benzene-1,3-disulfonate
CID 140890117

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine?
The IUPAC name of 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine (CID 63676679) is 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine is COc1cc(NCc2ccc(S(C)(=O)=O)cc2)ccc1N.
What is the InChIKey of 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine?
The InChIKey is WDSXVTAISGIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-20-15-9-12(5-8-14(15)16)17-10-11-3-6-13(7-4-11)21(2,18)19/h3-9,17H,10,16H2,1-2H3.
What are the key properties of 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine?
2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine has a molecular weight of 306.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-N-[(4-methylsulfonylphenyl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 63676679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).