[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine

C16H18BrNO2 — CID 43530985

IUPAC[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCOc2ccccc2Br)cc1
InChIInChI=1S/C16H18BrNO2/c17-15-4-1-2-5-16(15)20-11-3-10-19-14-8-6-13(12-18)7-9-14/h1-2,4-9H,3,10-12,18H2
InChIKeyUPJVFULAEZNIJH-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.76
Rot. Bonds7

About [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine

[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine (PubChem CID 43530985) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine
PubChem CID43530985
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCOc2ccccc2Br)cc1
InChIInChI=1S/C16H18BrNO2/c17-15-4-1-2-5-16(15)20-11-3-10-19-14-8-6-13(12-18)7-9-14/h1-2,4-9H,3,10-12,18H2
InChIKeyUPJVFULAEZNIJH-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

1-bromo-2-(3-phenoxypropoxy)benzene
CID 60665314
[4-[3-(2-bromo-4-fluorophenoxy)propoxy]phenyl]methanamine
CID 43531037
1-bromo-2-(4-phenoxybutoxy)benzene
CID 54285155
[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine
CID 82805144
[4-[2-(2-bromo-4-methoxyphenoxy)ethoxy]phenyl]methanamine
CID 104706837
1-bromo-2-[2-(4-ethoxyphenoxy)ethoxy]benzene
CID 2288878
[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529926
[2-[3-(4-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254053
[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]methanamine
CID 20989440
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
[3,5-dibromo-4-(3-phenoxypropoxy)phenyl]methanamine
CID 107741488
(2-bromophenoxy)methanamine
CID 57278354

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine?
The IUPAC name of [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine (CID 43530985) is [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine is NCc1ccc(OCCCOc2ccccc2Br)cc1.
What is the InChIKey of [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine?
The InChIKey is UPJVFULAEZNIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-15-4-1-2-5-16(15)20-11-3-10-19-14-8-6-13(12-18)7-9-14/h1-2,4-9H,3,10-12,18H2.
What are the key properties of [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine?
[4-[3-(2-bromophenoxy)propoxy]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 [4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine is sourced from PubChem (CID 43530985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).