1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine

C15H22BrNO4 — CID 103547345

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
SMILESCCNC(CC1OCCO1)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C15H22BrNO4/c1-4-17-11(9-13-20-7-8-21-13)10-5-6-12(18-2)14(16)15(10)19-3/h5-6,11,13,17H,4,7-9H2,1-3H3
InChIKeySKAIGURQGORGOU-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.88
Rot. Bonds7

About 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine

1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine (PubChem CID 103547345) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
PubChem CID103547345
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
SMILESCCNC(CC1OCCO1)c1ccc(OC)c(Br)c1OC
InChIInChI=1S/C15H22BrNO4/c1-4-17-11(9-13-20-7-8-21-13)10-5-6-12(18-2)14(16)15(10)19-3/h5-6,11,13,17H,4,7-9H2,1-3H3
InChIKeySKAIGURQGORGOU-UHFFFAOYSA-N
XLogP2.88
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103546709
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 103523550
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 103523415
2-(1,3-dioxolan-2-yl)-N-ethyl-1-(2-fluoro-3-methoxyphenyl)ethanamine
CID 103547077
N-[(3-bromo-2,4-dimethoxyphenyl)-(3-methylcyclopentyl)methyl]ethanamine
CID 103523411
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 103523448
1-(3-bromo-2,4-dimethoxyphenyl)-N',N'-dimethyl-N-propylethane-1,2-diamine
CID 103523440
1-(3-bromo-2,4-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165538
N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 103523466
1-(2,3-dichlorophenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103546660
N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propoxyethyl]propan-1-amine
CID 103523326
N-[1-(3-bromo-2,4-dimethoxyphenyl)-2-propan-2-yloxyethyl]propan-1-amine
CID 103524430

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine (CID 103547345) is 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine is CCNC(CC1OCCO1)c1ccc(OC)c(Br)c1OC.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine?
The InChIKey is SKAIGURQGORGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-4-17-11(9-13-20-7-8-21-13)10-5-6-12(18-2)14(16)15(10)19-3/h5-6,11,13,17H,4,7-9H2,1-3H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine?
1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine has a molecular weight of 360.25 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine is sourced from PubChem (CID 103547345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).