[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine

C16H17Br2NO2 — CID 107741488

IUPAC[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine
SMILESNCc1cc(Br)c(OCCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17Br2NO2/c17-14-9-12(11-19)10-15(18)16(14)21-8-4-7-20-13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,11,19H2
InChIKeyIITAQTRFDIUENJ-UHFFFAOYSA-N
MW415.13 g/mol
LogP4.52
Rot. Bonds7

About [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine

[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine (PubChem CID 107741488) has the molecular formula C16H17Br2NO2 and a molecular weight of 415.13 g/mol. Its IUPAC name is [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine
PubChem CID107741488
Molecular FormulaC16H17Br2NO2
Molecular Weight415.13 g/mol
Exact Mass412.96
IUPAC Name[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine
SMILESNCc1cc(Br)c(OCCCOc2ccccc2)c(Br)c1
InChIInChI=1S/C16H17Br2NO2/c17-14-9-12(11-19)10-15(18)16(14)21-8-4-7-20-13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,11,19H2
InChIKeyIITAQTRFDIUENJ-UHFFFAOYSA-N
XLogP4.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.13
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3,5-dibromo-4-[2-(4-bromophenoxy)ethoxy]phenyl]methanamine
CID 107741280
[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62936766
(3,5-dibromo-4-propoxyphenyl)methanamine
CID 107741477
[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 107741510
[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine
CID 43530985
[3-bromo-5-methoxy-4-(2-phenylethoxy)phenyl]methanamine
CID 43622210
2-[3-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 62937844
3-[3-(2,4,6-tribromophenoxy)propoxy]aniline
CID 43366205
[3-methoxy-5-(2-phenoxyethoxy)phenyl]methanamine
CID 103566172
3-bromo-5-methyl-2-(2-phenoxyethoxy)aniline
CID 54853009
[5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62935735
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine?
The IUPAC name of [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine (CID 107741488) is [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine.
What is the SMILES notation for [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine?
The canonical SMILES for [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine is NCc1cc(Br)c(OCCCOc2ccccc2)c(Br)c1.
What is the InChIKey of [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine?
The InChIKey is IITAQTRFDIUENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO2/c17-14-9-12(11-19)10-15(18)16(14)21-8-4-7-20-13-5-2-1-3-6-13/h1-3,5-6,9-10H,4,7-8,11,19H2.
What are the key properties of [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine?
[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine has a molecular weight of 415.13 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine is sourced from PubChem (CID 107741488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).