(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C15H24BrN2O3+ — CID 8913241

IUPAC(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCOc1cc(C[NH+](C)CC(=O)NC(C)C)c(OC)cc1Br
InChIInChI=1S/C15H23BrN2O3/c1-10(2)17-15(19)9-18(3)8-11-6-14(21-5)12(16)7-13(11)20-4/h6-7,10H,8-9H2,1-5H3,(H,17,19)/p+1
InChIKeyDVHDHLAUHNIIJC-UHFFFAOYSA-O
MW360.27 g/mol
LogP1.01
Rot. Bonds7

About (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8913241) has the molecular formula C15H24BrN2O3+ and a molecular weight of 360.27 g/mol. Its IUPAC name is (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

Compound Name(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
PubChem CID8913241
Molecular FormulaC15H24BrN2O3+
Molecular Weight360.27 g/mol
Exact Mass359.10
IUPAC Name(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
SMILESCOc1cc(C[NH+](C)CC(=O)NC(C)C)c(OC)cc1Br
InChIInChI=1S/C15H23BrN2O3/c1-10(2)17-15(19)9-18(3)8-11-6-14(21-5)12(16)7-13(11)20-4/h6-7,10H,8-9H2,1-5H3,(H,17,19)/p+1
InChIKeyDVHDHLAUHNIIJC-UHFFFAOYSA-O
XLogP1.01
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-propan-2-ylacetamide
CID 43224154
[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914243
(2-methoxy-5-methylphenyl)methyl-methyl-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]azanium
CID 8805322
N-[1-[[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]amino]ethyl]acetamide
CID 176633143
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805702
(5-chloro-2-methoxyphenyl)methyl-[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-methylazanium
CID 9137366
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]acetamide
CID 168945007
(5-chloro-2-methoxyphenyl)methyl-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9137393
(2S)-1-(4-bromo-2,5-dimethoxyphenyl)propan-2-amine;hydrobromide
CID 102602641
(5-bromo-2-methoxyphenyl)methyl-[2-(butylamino)-2-oxoethyl]-methylazanium
CID 8810475
(4-bromophenyl)methyl-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 8539990
N-[1-[2-(4-bromo-2,5-dimethoxyphenyl)ethylamino]ethyl]-2,2-dimethylpropanamide
CID 168944959

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The IUPAC name of (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8913241) is (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.
What is the SMILES notation for (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The canonical SMILES for (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is COc1cc(C[NH+](C)CC(=O)NC(C)C)c(OC)cc1Br.
What is the InChIKey of (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
The InChIKey is DVHDHLAUHNIIJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23BrN2O3/c1-10(2)17-15(19)9-18(3)8-11-6-14(21-5)12(16)7-13(11)20-4/h6-7,10H,8-9H2,1-5H3,(H,17,19)/p+1.
What are the key properties of (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?
(4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 360.27 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,5-dimethoxyphenyl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8913241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).