3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine

C11H18BrN3O — CID 115119678

IUPAC3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
SMILESCOc1ccc(Br)cc1CNCC(N)CN
InChIInChI=1S/C11H18BrN3O/c1-16-11-3-2-9(12)4-8(11)6-15-7-10(14)5-13/h2-4,10,15H,5-7,13-14H2,1H3
InChIKeyPNBRGEZHMMYFMC-UHFFFAOYSA-N
MW288.19 g/mol
LogP0.83
Rot. Bonds6

About 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine

3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine (PubChem CID 115119678) has the molecular formula C11H18BrN3O and a molecular weight of 288.19 g/mol. Its IUPAC name is 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine.

Molecular Properties

Compound Name3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
PubChem CID115119678
Molecular FormulaC11H18BrN3O
Molecular Weight288.19 g/mol
Exact Mass287.06
IUPAC Name3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
SMILESCOc1ccc(Br)cc1CNCC(N)CN
InChIInChI=1S/C11H18BrN3O/c1-16-11-3-2-9(12)4-8(11)6-15-7-10(14)5-13/h2-4,10,15H,5-7,13-14H2,1H3
InChIKeyPNBRGEZHMMYFMC-UHFFFAOYSA-N
XLogP0.83
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[(2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119767
N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203177
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119237
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
5-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentan-2-ol
CID 111448910
3-[(5-bromo-2-methoxyphenyl)methylamino]-2-(methylamino)propanoic acid
CID 115256091
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol
CID 115121601
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
3-(5-bromo-2-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092611

Frequently Asked Questions

What is the IUPAC name of 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine?
The IUPAC name of 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine (CID 115119678) is 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine.
What is the SMILES notation for 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine?
The canonical SMILES for 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine is COc1ccc(Br)cc1CNCC(N)CN.
What is the InChIKey of 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine?
The InChIKey is PNBRGEZHMMYFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O/c1-16-11-3-2-9(12)4-8(11)6-15-7-10(14)5-13/h2-4,10,15H,5-7,13-14H2,1H3.
What are the key properties of 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine?
3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine has a molecular weight of 288.19 g/mol, XLogP of 0.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine is sourced from PubChem (CID 115119678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).