3-methoxy-4-methyl-N-phenylaniline;oxido sulfite

C14H15NO5S-2 — CID 91481114

IUPAC3-methoxy-4-methyl-N-phenylaniline;oxido sulfite
SMILESCOc1cc(Nc2ccccc2)ccc1C.O=S([O-])O[O-]
InChIInChI=1S/C14H15NO.H2O4S/c1-11-8-9-13(10-14(11)16-2)15-12-6-4-3-5-7-12;1-4-5(2)3/h3-10,15H,1-2H3;1H,(H,2,3)/p-2
InChIKeyYRLNRZPPNHRPDM-UHFFFAOYSA-L
MW309.34 g/mol
LogP1.82
Rot. Bonds4

About 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite

3-methoxy-4-methyl-N-phenylaniline;oxido sulfite (PubChem CID 91481114) has the molecular formula C14H15NO5S-2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite.

Molecular Properties

Compound Name3-methoxy-4-methyl-N-phenylaniline;oxido sulfite
PubChem CID91481114
Molecular FormulaC14H15NO5S-2
Molecular Weight309.34 g/mol
Exact Mass309.07
IUPAC Name3-methoxy-4-methyl-N-phenylaniline;oxido sulfite
SMILESCOc1cc(Nc2ccccc2)ccc1C.O=S([O-])O[O-]
InChIInChI=1S/C14H15NO.H2O4S/c1-11-8-9-13(10-14(11)16-2)15-12-6-4-3-5-7-12;1-4-5(2)3/h3-10,15H,1-2H3;1H,(H,2,3)/p-2
InChIKeyYRLNRZPPNHRPDM-UHFFFAOYSA-L
XLogP1.82
TPSA93.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-methyl-N-phenylaniline;4-methylbenzenesulfonic acid
CID 91301925
4-methoxy-3-methyl-N-phenylaniline
CID 23635969
4-N-(3,4-dimethylphenyl)-1-N-phenylbenzene-1,4-diamine
CID 139604467
1-N-iodo-2-methoxy-4-N-phenylbenzene-1,4-diamine
CID 154558823
N-[4-(3-methoxy-4-methylanilino)phenyl]-3-oxobutanamide
CID 110179860
4-anilino-2-methoxybenzenediazonium bromide
CID 19770680
1-(4-anilino-2-methoxyphenyl)-3-phenylurea
CID 110179401
1-(4-anilino-2-methoxyphenyl)-3-methylurea
CID 110178450
methyl N-(4-anilino-2-methoxyphenyl)iminocarbamate
CID 155908090
3-methoxy-4-[2-[4-(4-methoxyanilino)phenyl]hydrazinyl]-N-phenylaniline
CID 57321576
N-(3-ethyl-5-methylphenyl)-3-methoxy-4-methylaniline
CID 20671206
3-[tert-butyl(diphenyl)silyl]oxy-N-(4-methoxyphenyl)-4-methylaniline
CID 44515131

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite?
The IUPAC name of 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite (CID 91481114) is 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite.
What is the SMILES notation for 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite?
The canonical SMILES for 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite is COc1cc(Nc2ccccc2)ccc1C.O=S([O-])O[O-].
What is the InChIKey of 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite?
The InChIKey is YRLNRZPPNHRPDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H15NO.H2O4S/c1-11-8-9-13(10-14(11)16-2)15-12-6-4-3-5-7-12;1-4-5(2)3/h3-10,15H,1-2H3;1H,(H,2,3)/p-2.
What are the key properties of 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite?
3-methoxy-4-methyl-N-phenylaniline;oxido sulfite has a molecular weight of 309.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-methyl-N-phenylaniline;oxido sulfite is sourced from PubChem (CID 91481114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).