3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol

C11H15Br2NO2 — CID 43770585

IUPAC3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
SMILESCOc1c(Br)cc(CNCCCO)cc1Br
InChIInChI=1S/C11H15Br2NO2/c1-16-11-9(12)5-8(6-10(11)13)7-14-3-2-4-15/h5-6,14-15H,2-4,7H2,1H3
InChIKeyRDFYCGLYMMXVMJ-UHFFFAOYSA-N
MW353.05 g/mol
LogP2.69
Rot. Bonds6

About 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol

3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol (PubChem CID 43770585) has the molecular formula C11H15Br2NO2 and a molecular weight of 353.05 g/mol. Its IUPAC name is 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
PubChem CID43770585
Molecular FormulaC11H15Br2NO2
Molecular Weight353.05 g/mol
Exact Mass350.95
IUPAC Name3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol
SMILESCOc1c(Br)cc(CNCCCO)cc1Br
InChIInChI=1S/C11H15Br2NO2/c1-16-11-9(12)5-8(6-10(11)13)7-14-3-2-4-15/h5-6,14-15H,2-4,7H2,1H3
InChIKeyRDFYCGLYMMXVMJ-UHFFFAOYSA-N
XLogP2.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.05
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-dibromo-4-ethoxyphenyl)methylamino]propan-1-ol
CID 43220362
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propanoic acid
CID 43774814
(E)-N-[(3,5-dibromo-4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 113236618
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
2-[2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]ethoxy]ethanol;hydrochloride
CID 17155495
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678
4-[[(3,5-dibromo-4-methoxyphenyl)methylamino]methyl]phenol
CID 115603288
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17215137
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352809
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
CID 43775196
2-[3-[(3,4,5-trimethoxyphenyl)methylamino]propylamino]ethanol
CID 17214225
2-chloro-N-[(3,5-dibromo-4-methoxyphenyl)methyl]prop-2-en-1-amine
CID 115702633

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol?
The IUPAC name of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol (CID 43770585) is 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol is COc1c(Br)cc(CNCCCO)cc1Br.
What is the InChIKey of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol?
The InChIKey is RDFYCGLYMMXVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO2/c1-16-11-9(12)5-8(6-10(11)13)7-14-3-2-4-15/h5-6,14-15H,2-4,7H2,1H3.
What are the key properties of 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol?
3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol has a molecular weight of 353.05 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-4-methoxyphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 43770585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).