3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine

C12H17Br2NO3S — CID 22948585

IUPAC3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cccc(S(=O)(=O)C(Br)Br)c1
InChIInChI=1S/C12H17Br2NO3S/c1-15(2)7-4-8-18-10-5-3-6-11(9-10)19(16,17)12(13)14/h3,5-6,9,12H,4,7-8H2,1-2H3
InChIKeySJYOTTULBDZBGO-UHFFFAOYSA-N
MW415.15 g/mol
LogP2.86
Rot. Bonds7

About 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine

3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine (PubChem CID 22948585) has the molecular formula C12H17Br2NO3S and a molecular weight of 415.15 g/mol. Its IUPAC name is 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine
PubChem CID22948585
Molecular FormulaC12H17Br2NO3S
Molecular Weight415.15 g/mol
Exact Mass412.93
IUPAC Name3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCOc1cccc(S(=O)(=O)C(Br)Br)c1
InChIInChI=1S/C12H17Br2NO3S/c1-15(2)7-4-8-18-10-5-3-6-11(9-10)19(16,17)12(13)14/h3,5-6,9,12H,4,7-8H2,1-2H3
InChIKeySJYOTTULBDZBGO-UHFFFAOYSA-N
XLogP2.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.15
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine (CID 22948585) is 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine is CN(C)CCCOc1cccc(S(=O)(=O)C(Br)Br)c1.
What is the InChIKey of 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine?
The InChIKey is SJYOTTULBDZBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO3S/c1-15(2)7-4-8-18-10-5-3-6-11(9-10)19(16,17)12(13)14/h3,5-6,9,12H,4,7-8H2,1-2H3.
What are the key properties of 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine?
3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine has a molecular weight of 415.15 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dibromomethylsulfonyl)phenoxy]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 22948585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).