[5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine

C16H18BrNO2 — CID 62935735

IUPAC[5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
SMILESNCc1cc(Br)ccc1OCCCOc1ccccc1
InChIInChI=1S/C16H18BrNO2/c17-14-7-8-16(13(11-14)12-18)20-10-4-9-19-15-5-2-1-3-6-15/h1-3,5-8,11H,4,9-10,12,18H2
InChIKeyNMKXZOOAINKUFJ-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.76
Rot. Bonds7

About [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine

[5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine (PubChem CID 62935735) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
PubChem CID62935735
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name[5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
SMILESNCc1cc(Br)ccc1OCCCOc1ccccc1
InChIInChI=1S/C16H18BrNO2/c17-14-7-8-16(13(11-14)12-18)20-10-4-9-19-15-5-2-1-3-6-15/h1-3,5-8,11H,4,9-10,12,18H2
InChIKeyNMKXZOOAINKUFJ-UHFFFAOYSA-N
XLogP3.76
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-bromo-2-(2-phenylethoxy)phenyl]methanamine
CID 28981744
(5-bromo-2-decoxyphenyl)methanamine
CID 63499328
1-[[5-bromo-2-(3-phenoxypropoxy)phenyl]methyl]-1-methylguanidine
CID 121451146
[2-[2-(2,4-dibromophenoxy)ethoxy]phenyl]methanamine
CID 64718432
[5-bromo-2-(3-bromophenoxy)phenyl]methanamine
CID 114889905
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanamine
CID 102946886
[4-methoxy-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62936765
[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62936766
[5-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanamine
CID 60878304
2,4-dibromo-1-[3-(4-bromophenoxy)propoxy]benzene
CID 59330867
1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
(1R)-1-[4-bromo-2-(3-phenoxypropoxy)phenyl]ethanol
CID 102948566

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine?
The IUPAC name of [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine (CID 62935735) is [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine.
What is the SMILES notation for [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine?
The canonical SMILES for [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine is NCc1cc(Br)ccc1OCCCOc1ccccc1.
What is the InChIKey of [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine?
The InChIKey is NMKXZOOAINKUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-14-7-8-16(13(11-14)12-18)20-10-4-9-19-15-5-2-1-3-6-15/h1-3,5-8,11H,4,9-10,12,18H2.
What are the key properties of [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine?
[5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine has a molecular weight of 336.23 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(3-phenoxypropoxy)phenyl]methanamine is sourced from PubChem (CID 62935735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).