2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline

C16H20N2OS — CID 24749953

IUPAC2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline
SMILESCOc1ccc(Sc2ccccc2N)c(CN(C)C)c1
InChIInChI=1S/C16H20N2OS/c1-18(2)11-12-10-13(19-3)8-9-15(12)20-16-7-5-4-6-14(16)17/h4-10H,11,17H2,1-3H3
InChIKeySZDGGXPDQJKRHQ-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.49
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline

2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline (PubChem CID 24749953) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline
PubChem CID24749953
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline
SMILESCOc1ccc(Sc2ccccc2N)c(CN(C)C)c1
InChIInChI=1S/C16H20N2OS/c1-18(2)11-12-10-13(19-3)8-9-15(12)20-16-7-5-4-6-14(16)17/h4-10H,11,17H2,1-3H3
InChIKeySZDGGXPDQJKRHQ-UHFFFAOYSA-N
XLogP3.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline (CID 24749953) is 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline is COc1ccc(Sc2ccccc2N)c(CN(C)C)c1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline?
The InChIKey is SZDGGXPDQJKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-18(2)11-12-10-13(19-3)8-9-15(12)20-16-7-5-4-6-14(16)17/h4-10H,11,17H2,1-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline?
2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline has a molecular weight of 288.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-methoxyphenyl]sulfanylaniline is sourced from PubChem (CID 24749953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).