N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline

C9H12BrNO3S — CID 20688404

IUPACN-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline
SMILESCc1cc(NCCBr)ccc1SOOO
InChIInChI=1S/C9H12BrNO3S/c1-7-6-8(11-5-4-10)2-3-9(7)15-14-13-12/h2-3,6,11-12H,4-5H2,1H3
InChIKeyBDRHHFLFOGAVEY-UHFFFAOYSA-N
MW294.17 g/mol
LogP3.23
Rot. Bonds6

About N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline

N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline (PubChem CID 20688404) has the molecular formula C9H12BrNO3S and a molecular weight of 294.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline
PubChem CID20688404
Molecular FormulaC9H12BrNO3S
Molecular Weight294.17 g/mol
Exact Mass292.97
IUPAC NameN-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline
SMILESCc1cc(NCCBr)ccc1SOOO
InChIInChI=1S/C9H12BrNO3S/c1-7-6-8(11-5-4-10)2-3-9(7)15-14-13-12/h2-3,6,11-12H,4-5H2,1H3
InChIKeyBDRHHFLFOGAVEY-UHFFFAOYSA-N
XLogP3.23
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[3-methyl-4-(trioxidanylsulfanyl)phenyl]propanamide
CID 20688587
4-methyl-1-N-(trioxidanylsulfanylmethyl)benzene-1,3-diamine
CID 21056335
N-(2-bromoethyl)-2-methyl-4-(trioxidanylsulfanyl)benzamide
CID 20688410
1-methyl-4-(trioxidanylsulfanyl)naphthalene
CID 20704922
N'-(3,4-dimethylphenyl)-2-fluoropropane-1,3-diamine;ethane
CID 145194727
4-N-(2-bromoethyl)benzene-1,4-diamine
CID 70360117
4-N-[3-(4-amino-3-methylanilino)propyl]-2-methylbenzene-1,4-diamine
CID 58611253
ethane;2-(4-methoxy-3-methylanilino)ethanol
CID 142353980
5-methoxy-N,6-dimethyl-7-(trioxidanylsulfanyl)naphthalen-2-amine
CID 21022867
N-(bromomethyl)-4-fluoro-3-methylaniline
CID 115261522
4-N-[2-[2-(4-amino-3-methylanilino)ethylamino]ethyl]-2-methylbenzene-1,4-diamine
CID 69450838
4-(3-aminobutylamino)-2-methylbenzamide
CID 81279593

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline?
The IUPAC name of N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline (CID 20688404) is N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline.
What is the SMILES notation for N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline?
The canonical SMILES for N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline is Cc1cc(NCCBr)ccc1SOOO.
What is the InChIKey of N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline?
The InChIKey is BDRHHFLFOGAVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO3S/c1-7-6-8(11-5-4-10)2-3-9(7)15-14-13-12/h2-3,6,11-12H,4-5H2,1H3.
What are the key properties of N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline?
N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline has a molecular weight of 294.17 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-methyl-4-(trioxidanylsulfanyl)aniline is sourced from PubChem (CID 20688404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).