2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine

C12H18BrNO2S — CID 105424731

IUPAC2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine
SMILESCC(CN)c1ccc(S(=O)(=O)C(C)C)c(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-8(2)17(15,16)12-5-4-10(6-11(12)13)9(3)7-14/h4-6,8-9H,7,14H2,1-3H3
InChIKeyXKXIRFRMEWNQTR-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.69
Rot. Bonds4

About 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine

2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine (PubChem CID 105424731) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine
PubChem CID105424731
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC Name2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine
SMILESCC(CN)c1ccc(S(=O)(=O)C(C)C)c(Br)c1
InChIInChI=1S/C12H18BrNO2S/c1-8(2)17(15,16)12-5-4-10(6-11(12)13)9(3)7-14/h4-6,8-9H,7,14H2,1-3H3
InChIKeyXKXIRFRMEWNQTR-UHFFFAOYSA-N
XLogP2.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromo-4-propan-2-ylsulfonylphenyl)-2-fluoroethanamine
CID 105424737
2-(4-propan-2-ylsulfonylphenyl)propan-1-amine
CID 82497202
5-(1-aminopropan-2-yl)-2-bromoaniline
CID 84692433
4-(1-aminopropan-2-yl)-2-methoxybenzenesulfonamide
CID 141353715
2-amino-2-(3-bromo-4-methylsulfonylphenyl)ethanol
CID 117474476
(2S)-2-(4-bromophenyl)propan-1-amine
CID 23566380
N-[(2R)-1-aminopropan-2-yl]-2-bromo-4-methylbenzenesulfonamide
CID 104873294
2-(3,4-dimethylphenyl)propan-1-amine
CID 43316823
2-(3-bromo-1-benzofuran-5-yl)propan-1-amine
CID 117388117
2-[4-(2-methylsulfonylpropan-2-yl)phenyl]propan-1-amine
CID 115113205
2-(2-bromo-4-pyridinyl)propan-1-amine
CID 87304996
2-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]propan-1-amine
CID 117451104

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine?
The IUPAC name of 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine (CID 105424731) is 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine.
What is the SMILES notation for 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine?
The canonical SMILES for 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine is CC(CN)c1ccc(S(=O)(=O)C(C)C)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine?
The InChIKey is XKXIRFRMEWNQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-8(2)17(15,16)12-5-4-10(6-11(12)13)9(3)7-14/h4-6,8-9H,7,14H2,1-3H3.
What are the key properties of 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine?
2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine has a molecular weight of 320.25 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-propan-2-ylsulfonylphenyl)propan-1-amine is sourced from PubChem (CID 105424731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).