4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine

C12H17Br2NO — CID 106844843

IUPAC4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1ccc(Br)cc1CNCCCCBr
InChIInChI=1S/C12H17Br2NO/c1-16-12-5-4-11(14)8-10(12)9-15-7-3-2-6-13/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyDXLZWMUOWQFKKD-UHFFFAOYSA-N
MW351.08 g/mol
LogP3.72
Rot. Bonds7

About 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine

4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine (PubChem CID 106844843) has the molecular formula C12H17Br2NO and a molecular weight of 351.08 g/mol. Its IUPAC name is 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
PubChem CID106844843
Molecular FormulaC12H17Br2NO
Molecular Weight351.08 g/mol
Exact Mass348.97
IUPAC Name4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
SMILESCOc1ccc(Br)cc1CNCCCCBr
InChIInChI=1S/C12H17Br2NO/c1-16-12-5-4-11(14)8-10(12)9-15-7-3-2-6-13/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyDXLZWMUOWQFKKD-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.08
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639376
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
(E)-N-[(5-bromo-2-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629087
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
N-[(5-bromo-2-methoxyphenyl)methyl]-2-[(R)-tert-butylsulfinyl]ethanamine
CID 95770871
N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203177
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
CID 83111448
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64548464
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine?
The IUPAC name of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine (CID 106844843) is 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine is COc1ccc(Br)cc1CNCCCCBr.
What is the InChIKey of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine?
The InChIKey is DXLZWMUOWQFKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO/c1-16-12-5-4-11(14)8-10(12)9-15-7-3-2-6-13/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine?
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine has a molecular weight of 351.08 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 106844843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).