3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid

C14H22BrNO4S — CID 59771518

IUPAC3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
SMILESCOC(c1cccc(Br)c1)C(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C14H22BrNO4S/c1-14(2,16-8-5-9-21(17,18)19)13(20-3)11-6-4-7-12(15)10-11/h4,6-7,10,13,16H,5,8-9H2,1-3H3,(H,17,18,19)
InChIKeyKMAZGBDAFDBZHW-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.78
Rot. Bonds8

About 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid

3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 59771518) has the molecular formula C14H22BrNO4S and a molecular weight of 380.30 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
PubChem CID59771518
Molecular FormulaC14H22BrNO4S
Molecular Weight380.30 g/mol
Exact Mass379.05
IUPAC Name3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
SMILESCOC(c1cccc(Br)c1)C(C)(C)NCCCS(=O)(=O)O
InChIInChI=1S/C14H22BrNO4S/c1-14(2,16-8-5-9-21(17,18)19)13(20-3)11-6-4-7-12(15)10-11/h4,6-7,10,13,16H,5,8-9H2,1-3H3,(H,17,18,19)
InChIKeyKMAZGBDAFDBZHW-UHFFFAOYSA-N
XLogP2.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[[2-methyl-1-(3-methylphenyl)propan-2-yl]amino]propane-1-sulfonic acid
CID 59771461
3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]propane-1-sulfonic acid
CID 59771737
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
CID 81371590
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
1-(3-bromophenyl)-2-(2-methylsulfonylethylamino)ethanol
CID 54935167
2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
CID 115053064
3-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]propanoic acid
CID 81371671
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoate
CID 113436572
3-bromo-N-(3-methylsulfonylpropyl)aniline
CID 63190564
N-[(1R)-1-(3-bromophenyl)ethyl]-2-chloroethanesulfonamide
CID 107858584

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid (CID 59771518) is 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid is COC(c1cccc(Br)c1)C(C)(C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is KMAZGBDAFDBZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO4S/c1-14(2,16-8-5-9-21(17,18)19)13(20-3)11-6-4-7-12(15)10-11/h4,6-7,10,13,16H,5,8-9H2,1-3H3,(H,17,18,19).
What are the key properties of 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid?
3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 380.30 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromophenyl)-1-methoxy-2-methylpropan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 59771518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).