2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline

C16H20N2S — CID 10084648

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIInChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3
InChIKeyUABIXNSHHIMZEP-UHFFFAOYSA-N
MW272.42 g/mol
LogP3.79
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline (PubChem CID 10084648) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline
PubChem CID10084648
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline
SMILESCc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIInChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3
InChIKeyUABIXNSHHIMZEP-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Dasb
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2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluoromethyl-phenylamine
CID 3302814
2-((2-((Dimethylamino)methyl)phenyl)thio)-5-iodophenylamine
CID 11740717
Vortioxetine hydrochloride
CID 66860907
Benzonitrile, 3-amino-4-((2-((methylmethyl-11c-amino)methyl)phenyl)thio)-
CID 656408
5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-phenylamine
CID 818024
2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-ethyl-phenylamine
CID 10062560
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CID 23626085
Adam I-123
CID 44194561

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline (CID 10084648) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline is Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline?
The InChIKey is UABIXNSHHIMZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-12-8-9-16(14(17)10-12)19-15-7-5-4-6-13(15)11-18(2)3/h4-10H,11,17H2,1-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline has a molecular weight of 272.42 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-methylaniline is sourced from PubChem (CID 10084648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).