2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine

C15H24BrNO3S — CID 79436776

IUPAC2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine
SMILESCCS(=O)(=O)CCC(CNCCOC)c1ccccc1Br
InChIInChI=1S/C15H24BrNO3S/c1-3-21(18,19)11-8-13(12-17-9-10-20-2)14-6-4-5-7-15(14)16/h4-7,13,17H,3,8-12H2,1-2H3
InChIKeyOAILCDXPWJXUOJ-UHFFFAOYSA-N
MW378.33 g/mol
LogP2.59
Rot. Bonds10

About 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine

2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine (PubChem CID 79436776) has the molecular formula C15H24BrNO3S and a molecular weight of 378.33 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine
PubChem CID79436776
Molecular FormulaC15H24BrNO3S
Molecular Weight378.33 g/mol
Exact Mass377.07
IUPAC Name2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine
SMILESCCS(=O)(=O)CCC(CNCCOC)c1ccccc1Br
InChIInChI=1S/C15H24BrNO3S/c1-3-21(18,19)11-8-13(12-17-9-10-20-2)14-6-4-5-7-15(14)16/h4-7,13,17H,3,8-12H2,1-2H3
InChIKeyOAILCDXPWJXUOJ-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromophenyl)-6-methoxy-N-propylhexan-1-amine
CID 104649517
5-ethylsulfonyl-N-(2-methoxyethyl)-2-phenylpentan-1-amine
CID 65430810
2-(2-bromophenyl)-3-(cyclopropylmethoxy)-N-(2-methoxyethyl)propan-1-amine
CID 106930945
2-(2-bromophenyl)-4-propoxy-N-propylbutan-1-amine
CID 106457201
N-[2-(2-bromophenyl)-4-propylsulfonylbutyl]cyclopropanamine
CID 106730256
2-(2-bromophenyl)-4-[2-(2-methoxyethoxy)ethoxy]-N-methylbutan-1-amine
CID 104566805
2-(2-bromophenyl)-5-ethoxy-N-propylpentan-1-amine
CID 79449363
2-(2-bromophenyl)-N-propylheptan-1-amine
CID 79449289
2-(2-bromophenyl)-4-(3-methoxypropoxy)-N-methylbutan-1-amine
CID 103183720
2-(2-chlorophenyl)-5-methoxy-N-(2-methoxyethyl)pentan-1-amine
CID 79449341
2-(2-bromophenyl)-6-methyl-N-propylheptan-1-amine
CID 83168332
2-(2-chlorophenyl)-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106457186

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine (CID 79436776) is 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine is CCS(=O)(=O)CCC(CNCCOC)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is OAILCDXPWJXUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3S/c1-3-21(18,19)11-8-13(12-17-9-10-20-2)14-6-4-5-7-15(14)16/h4-7,13,17H,3,8-12H2,1-2H3.
What are the key properties of 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine?
2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 378.33 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4-ethylsulfonyl-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 79436776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).