bromo-(3-bromo-4-methoxyphenyl)methanamine

C8H9Br2NO — CID 116947586

IUPACbromo-(3-bromo-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)Br)cc1Br
InChIInChI=1S/C8H9Br2NO/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,8H,11H2,1H3
InChIKeyUNXDZPFBJZESNN-UHFFFAOYSA-N
MW294.97 g/mol
LogP2.81
Rot. Bonds2

About bromo-(3-bromo-4-methoxyphenyl)methanamine

bromo-(3-bromo-4-methoxyphenyl)methanamine (PubChem CID 116947586) has the molecular formula C8H9Br2NO and a molecular weight of 294.97 g/mol. Its IUPAC name is bromo-(3-bromo-4-methoxyphenyl)methanamine.

Molecular Properties

Compound Namebromo-(3-bromo-4-methoxyphenyl)methanamine
PubChem CID116947586
Molecular FormulaC8H9Br2NO
Molecular Weight294.97 g/mol
Exact Mass292.91
IUPAC Namebromo-(3-bromo-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)Br)cc1Br
InChIInChI=1S/C8H9Br2NO/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,8H,11H2,1H3
InChIKeyUNXDZPFBJZESNN-UHFFFAOYSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.97
LogP ≤ 52.81
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

(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(1S,2S)-1-(3-bromo-4-methoxyphenyl)propane-1,2-diamine
CID 131002328
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
(1R)-1-(3-bromo-4-methoxyphenyl)-2-fluoroethanamine;hydrochloride
CID 171225474
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-methoxybenzene
CID 55198539
(1R)-1-(3-bromo-4-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171205900
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-amine
CID 43131096
2-bromo-4-[bromo-(4-methylphenyl)methyl]-1-methoxybenzene
CID 63435883
1-(3-bromo-4-methoxyphenyl)ethylhydrazine
CID 82478801
1-(3-bromo-4-methoxyphenyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82307677
(1S)-1-(3-bromo-4-methoxyphenyl)-3,3-difluoropropan-1-amine
CID 171313051

Frequently Asked Questions

What is the IUPAC name of bromo-(3-bromo-4-methoxyphenyl)methanamine?
The IUPAC name of bromo-(3-bromo-4-methoxyphenyl)methanamine (CID 116947586) is bromo-(3-bromo-4-methoxyphenyl)methanamine.
What is the SMILES notation for bromo-(3-bromo-4-methoxyphenyl)methanamine?
The canonical SMILES for bromo-(3-bromo-4-methoxyphenyl)methanamine is COc1ccc(C(N)Br)cc1Br.
What is the InChIKey of bromo-(3-bromo-4-methoxyphenyl)methanamine?
The InChIKey is UNXDZPFBJZESNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2NO/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,8H,11H2,1H3.
What are the key properties of bromo-(3-bromo-4-methoxyphenyl)methanamine?
bromo-(3-bromo-4-methoxyphenyl)methanamine has a molecular weight of 294.97 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-(3-bromo-4-methoxyphenyl)methanamine is sourced from PubChem (CID 116947586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).