[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine

C13H19Br2NO3 — CID 107741510

IUPAC[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
SMILESCOCCCOCCOc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C13H19Br2NO3/c1-17-3-2-4-18-5-6-19-13-11(14)7-10(9-16)8-12(13)15/h7-8H,2-6,9,16H2,1H3
InChIKeyLNTFFHWIYAUAEV-UHFFFAOYSA-N
MW397.11 g/mol
LogP3.10
Rot. Bonds9

About [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine

[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine (PubChem CID 107741510) has the molecular formula C13H19Br2NO3 and a molecular weight of 397.11 g/mol. Its IUPAC name is [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
PubChem CID107741510
Molecular FormulaC13H19Br2NO3
Molecular Weight397.11 g/mol
Exact Mass394.97
IUPAC Name[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
SMILESCOCCCOCCOc1c(Br)cc(CN)cc1Br
InChIInChI=1S/C13H19Br2NO3/c1-17-3-2-4-18-5-6-19-13-11(14)7-10(9-16)8-12(13)15/h7-8H,2-6,9,16H2,1H3
InChIKeyLNTFFHWIYAUAEV-UHFFFAOYSA-N
XLogP3.10
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.11
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
3-bromo-5-chloro-2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 103177316
[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
CID 103181139
(3,5-dibromo-4-propoxyphenyl)methanamine
CID 107741477
[3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine
CID 107741280
3,5-dibromo-4-[3-(2-methoxyethoxy)propoxy]benzaldehyde
CID 107738282
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine
CID 107741488
3-bromo-5-fluoro-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408888
5-(chloromethyl)-1,3-dimethoxy-2-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180740
1-bromo-5-(chloromethyl)-3-methoxy-2-(3-methoxypropoxy)benzene
CID 54935509
[2-[2-(3-methoxypropoxy)ethoxy]-6-propan-2-yl-4-pyridinyl]methanamine
CID 103180842

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine?
The IUPAC name of [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine (CID 107741510) is [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine.
What is the SMILES notation for [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine?
The canonical SMILES for [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine is COCCCOCCOc1c(Br)cc(CN)cc1Br.
What is the InChIKey of [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine?
The InChIKey is LNTFFHWIYAUAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO3/c1-17-3-2-4-18-5-6-19-13-11(14)7-10(9-16)8-12(13)15/h7-8H,2-6,9,16H2,1H3.
What are the key properties of [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine?
[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine has a molecular weight of 397.11 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine is sourced from PubChem (CID 107741510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).