1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine

C13H21BrN2O2 — CID 62066577

IUPAC1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine
SMILESCCCNC(CN)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H21BrN2O2/c1-4-5-16-11(8-15)9-6-12(17-2)13(18-3)7-10(9)14/h6-7,11,16H,4-5,8,15H2,1-3H3
InChIKeyTZGNOJJDESLGJH-UHFFFAOYSA-N
MW317.23 g/mol
LogP2.47
Rot. Bonds7

About 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine

1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine (PubChem CID 62066577) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine
PubChem CID62066577
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine
SMILESCCCNC(CN)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H21BrN2O2/c1-4-5-16-11(8-15)9-6-12(17-2)13(18-3)7-10(9)14/h6-7,11,16H,4-5,8,15H2,1-3H3
InChIKeyTZGNOJJDESLGJH-UHFFFAOYSA-N
XLogP2.47
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-propyl-1-(2,4,5-trimethoxyphenyl)ethane-1,2-diamine
CID 55030359
1-(2-bromo-4,5-dimethoxyphenyl)-N-methylethane-1,2-diamine
CID 62065826
1-(2-bromo-4,5-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 65380356
1-(4-bromo-2,5-dimethoxyphenyl)-N-propylhexan-1-amine
CID 105056855
1-(2-bromo-4,5-dimethoxyphenyl)-N-ethylhexan-1-amine
CID 43491693
1-(4-bromo-2,5-dimethoxyphenyl)-3-methyl-N-propylpentan-1-amine
CID 105056859
2-(2-bromo-4,5-dimethoxyphenyl)-2-[2-(dimethylamino)ethylamino]ethanol
CID 61056542
1-(5-bromo-2-methoxy-4-methylphenyl)-N-propylpropan-1-amine
CID 65433156
1-(2-bromo-4-methoxyphenyl)-N-propylpropan-1-amine
CID 60787472
1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine
CID 65021451
1-(5-bromo-2-methoxyphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 43493922
1-(2-bromo-4,5-dimethoxyphenyl)-2-cyclobutyl-N-ethylethanamine
CID 103162910

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine?
The IUPAC name of 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine (CID 62066577) is 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine.
What is the SMILES notation for 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine?
The canonical SMILES for 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine is CCCNC(CN)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine?
The InChIKey is TZGNOJJDESLGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-4-5-16-11(8-15)9-6-12(17-2)13(18-3)7-10(9)14/h6-7,11,16H,4-5,8,15H2,1-3H3.
What are the key properties of 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine?
1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine has a molecular weight of 317.23 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-dimethoxyphenyl)-N-propylethane-1,2-diamine is sourced from PubChem (CID 62066577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).