3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine

C12H26BrNO2S — CID 106731187

IUPAC3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H26BrNO2S/c1-11(2)14(8-6-7-13)9-10-17(15,16)12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyNTBNWECHXJIOFZ-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.70
Rot. Bonds7

About 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine

3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine (PubChem CID 106731187) has the molecular formula C12H26BrNO2S and a molecular weight of 328.32 g/mol. Its IUPAC name is 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine
PubChem CID106731187
Molecular FormulaC12H26BrNO2S
Molecular Weight328.32 g/mol
Exact Mass327.09
IUPAC Name3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(CCCBr)CCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H26BrNO2S/c1-11(2)14(8-6-7-13)9-10-17(15,16)12(3,4)5/h11H,6-10H2,1-5H3
InChIKeyNTBNWECHXJIOFZ-UHFFFAOYSA-N
XLogP2.70
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-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

Related Compounds

3-bromo-N-(2-cyclopropylethyl)-N-propan-2-ylpropan-1-amine
CID 80690824
4-[[2-tert-butylsulfonylethyl(propan-2-yl)amino]methyl]aniline
CID 106725914
3-bromo-N-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propan-1-amine
CID 116618153
N-(3-bromopropyl)-2,2-dimethyl-N-propan-2-ylpropane-1-sulfonamide
CID 80672142
N-(2-tert-butylsulfonylethyl)-N-(piperidin-2-ylmethyl)propan-2-amine
CID 106728112
3-bromo-N-propan-2-yl-N-prop-2-enylpropan-1-amine
CID 80680289
4-[2-tert-butylsulfonylethyl(methyl)amino]butan-2-ol
CID 103710589
N-(2-bromoethyl)-4,4,4-trifluoro-N-propan-2-ylbutan-1-amine
CID 115518451
2-[butyl(2-tert-butylsulfonylethyl)amino]ethanol
CID 103710302
N-butyl-N-propan-2-ylbutan-1-amine;ethane
CID 143004745
N'-propan-2-yl-N'-(2-propylsulfonylethyl)propane-1,3-diamine
CID 106722606
3-chloro-N-propan-2-yl-N-(2-propylsulfonylethyl)propan-1-amine
CID 106730857

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine (CID 106731187) is 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine is CC(C)N(CCCBr)CCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is NTBNWECHXJIOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrNO2S/c1-11(2)14(8-6-7-13)9-10-17(15,16)12(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine?
3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 328.32 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-tert-butylsulfonylethyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 106731187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).