1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine

C9H11Br2NO — CID 115261862

IUPAC1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
SMILESCOc1ccc(Br)cc1CNCBr
InChIInChI=1S/C9H11Br2NO/c1-13-9-3-2-8(11)4-7(9)5-12-6-10/h2-4,12H,5-6H2,1H3
InChIKeyMMOBULZFJQCKQH-UHFFFAOYSA-N
MW309.00 g/mol
LogP2.90
Rot. Bonds4

About 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine

1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine (PubChem CID 115261862) has the molecular formula C9H11Br2NO and a molecular weight of 309.00 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
PubChem CID115261862
Molecular FormulaC9H11Br2NO
Molecular Weight309.00 g/mol
Exact Mass306.92
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
SMILESCOc1ccc(Br)cc1CNCBr
InChIInChI=1S/C9H11Br2NO/c1-13-9-3-2-8(11)4-7(9)5-12-6-10/h2-4,12H,5-6H2,1H3
InChIKeyMMOBULZFJQCKQH-UHFFFAOYSA-N
XLogP2.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.00
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine
CID 115261853
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-bromophenyl)methanamine
CID 61400743
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(5-bromothiophen-2-yl)methanamine
CID 60743719
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791
3-N-[(5-bromo-2-methoxyphenyl)methyl]propane-1,2,3-triamine
CID 115119678
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
4-[[(5-bromo-2-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106126796

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine (CID 115261862) is 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine is COc1ccc(Br)cc1CNCBr.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine?
The InChIKey is MMOBULZFJQCKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO/c1-13-9-3-2-8(11)4-7(9)5-12-6-10/h2-4,12H,5-6H2,1H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine?
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine has a molecular weight of 309.00 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine is sourced from PubChem (CID 115261862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).