N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine

C16H24BrNO2S — CID 79430224

IUPACN-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(c1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24BrNO2S/c1-12(2)9-18-10-16(13-4-3-5-15(17)8-13)14-6-7-21(19,20)11-14/h3-5,8,12,14,16,18H,6-7,9-11H2,1-2H3
InChIKeyXXQIBOLMBBNXHW-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.21
Rot. Bonds6

About N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine

N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine (PubChem CID 79430224) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine
PubChem CID79430224
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC NameN-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(c1cccc(Br)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24BrNO2S/c1-12(2)9-18-10-16(13-4-3-5-15(17)8-13)14-6-7-21(19,20)11-14/h3-5,8,12,14,16,18H,6-7,9-11H2,1-2H3
InChIKeyXXQIBOLMBBNXHW-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)ethanamine
CID 79431152
3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide
CID 79422119
N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79433164
N-[2-(3-bromophenyl)-2-cyclopropylethyl]propan-1-amine
CID 104819486
N-[(1R)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81381818
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
N-[2-cyclohexyl-2-(3-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 82932645
1-(3-bromophenyl)-N'-(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropane-1,3-diamine
CID 62619786
N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine
CID 63922699
N-[2-(1,1-dioxothiolan-3-yl)-3-thiophen-3-ylpropyl]-2-methylpropan-1-amine
CID 62528250
3-[bromo-[3-(difluoromethyl)phenyl]methyl]thiolane 1,1-dioxide
CID 115528230
2-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)hexan-1-amine
CID 62530439

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine (CID 79430224) is N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine is CC(C)CNCC(c1cccc(Br)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine?
The InChIKey is XXQIBOLMBBNXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-12(2)9-18-10-16(13-4-3-5-15(17)8-13)14-6-7-21(19,20)11-14/h3-5,8,12,14,16,18H,6-7,9-11H2,1-2H3.
What are the key properties of N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine?
N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine has a molecular weight of 374.34 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 79430224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).