5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline

C15H17BrN2S — CID 10427168

IUPAC5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline
SMILESCN(C)Cc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C15H17BrN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
InChIKeyBSKYZWOORUYBRU-UHFFFAOYSA-N
MW337.29 g/mol
LogP4.24
Rot. Bonds4

About 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline

5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline (PubChem CID 10427168) has the molecular formula C15H17BrN2S and a molecular weight of 337.29 g/mol. Its IUPAC name is 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline.

Molecular Properties

Compound Name5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline
PubChem CID10427168
Molecular FormulaC15H17BrN2S
Molecular Weight337.29 g/mol
Exact Mass336.03
IUPAC Name5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline
SMILESCN(C)Cc1ccccc1Sc1ccc(Br)cc1N
InChIInChI=1S/C15H17BrN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3
InChIKeyBSKYZWOORUYBRU-UHFFFAOYSA-N
XLogP4.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline?
The IUPAC name of 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline (CID 10427168) is 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline.
What is the SMILES notation for 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline?
The canonical SMILES for 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline is CN(C)Cc1ccccc1Sc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline?
The InChIKey is BSKYZWOORUYBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3.
What are the key properties of 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline?
5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline has a molecular weight of 337.29 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-[(dimethylamino)methyl]phenyl]sulfanylaniline is sourced from PubChem (CID 10427168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).