1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine

C15H22BrNO3S — CID 105111135

IUPAC1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
SMILESCNC(Cc1ccc(OC)c(Br)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-17-13(8-12-5-6-21(18,19)10-12)7-11-3-4-15(20-2)14(16)9-11/h3-4,9,12-13,17H,5-8,10H2,1-2H3
InChIKeyCULVCGYXGQKECR-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.41
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine

1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine (PubChem CID 105111135) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
PubChem CID105111135
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
SMILESCNC(Cc1ccc(OC)c(Br)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C15H22BrNO3S/c1-17-13(8-12-5-6-21(18,19)10-12)7-11-3-4-15(20-2)14(16)9-11/h3-4,9,12-13,17H,5-8,10H2,1-2H3
InChIKeyCULVCGYXGQKECR-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105181281
1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105111662
3-[1-(3-bromo-4-methoxyphenyl)-3-chloropropan-2-yl]thiolane 1,1-dioxide
CID 66036433
3-(3-bromo-4-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 66023421
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105137616
1-(3-bromo-4-methoxyphenyl)-3-cyclopentyl-N-ethylpropan-2-amine
CID 115817876
1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105105332
1-(3,4-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105109788
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
1-(2,6-dimethoxyphenyl)-2-(1,1-dioxothiolan-3-yl)ethanol
CID 105131622
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine (CID 105111135) is 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine is CNC(Cc1ccc(OC)c(Br)c1)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The InChIKey is CULVCGYXGQKECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-17-13(8-12-5-6-21(18,19)10-12)7-11-3-4-15(20-2)14(16)9-11/h3-4,9,12-13,17H,5-8,10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine has a molecular weight of 376.32 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 105111135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).