2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine

C16H26BrNO2S — CID 106730210

IUPAC2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine
SMILESCCCS(=O)(=O)CCC(CNC(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H26BrNO2S/c1-4-9-21(19,20)10-8-15(12-18-13(2)3)14-6-5-7-16(17)11-14/h5-7,11,13,15,18H,4,8-10,12H2,1-3H3
InChIKeyQDNJWJGCXNUAGE-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.75
Rot. Bonds9

About 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine

2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine (PubChem CID 106730210) has the molecular formula C16H26BrNO2S and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine
PubChem CID106730210
Molecular FormulaC16H26BrNO2S
Molecular Weight376.36 g/mol
Exact Mass375.09
IUPAC Name2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine
SMILESCCCS(=O)(=O)CCC(CNC(C)C)c1cccc(Br)c1
InChIInChI=1S/C16H26BrNO2S/c1-4-9-21(19,20)10-8-15(12-18-13(2)3)14-6-5-7-16(17)11-14/h5-7,11,13,15,18H,4,8-10,12H2,1-3H3
InChIKeyQDNJWJGCXNUAGE-UHFFFAOYSA-N
XLogP3.75
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-3-(1-chloro-4-ethylsulfonylbutan-2-yl)benzene
CID 79433004
2-(3-bromophenyl)-4-ethylsulfonylbutan-1-ol
CID 79442851
2-(3-bromophenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 79443653
2-(2-fluorophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine
CID 106730224
N-[2-(3-methylphenyl)-4-propylsulfonylbutyl]cyclopropanamine
CID 106730114
2-(3-bromophenyl)-3-(4-bromothiophen-2-yl)-N-propan-2-ylpropan-1-amine
CID 79443581
2-(3-bromophenyl)-3-(5-chlorothiophen-2-yl)-N-propan-2-ylpropan-1-amine
CID 79442751
2-(3-bromophenyl)-4-methylsulfonylbutan-1-ol
CID 79442931
2-(3-fluorophenyl)-5-methylsulfonyl-N-propan-2-ylpentan-1-amine
CID 79440058
N-[2-(3-bromophenyl)-5-methylhexyl]cyclopropanamine
CID 79443132
1-bromo-3-hept-1-yn-4-ylbenzene
CID 83924032
2-(3-bromophenyl)-N-propylbutan-1-amine
CID 79443196

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine (CID 106730210) is 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine is CCCS(=O)(=O)CCC(CNC(C)C)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine?
The InChIKey is QDNJWJGCXNUAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2S/c1-4-9-21(19,20)10-8-15(12-18-13(2)3)14-6-5-7-16(17)11-14/h5-7,11,13,15,18H,4,8-10,12H2,1-3H3.
What are the key properties of 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine?
2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine has a molecular weight of 376.36 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-N-propan-2-yl-4-propylsulfonylbutan-1-amine is sourced from PubChem (CID 106730210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).