3-[3-[(2-bromophenyl)methoxy]propoxy]aniline

C16H18BrNO2 — CID 82827981

IUPAC3-[3-[(2-bromophenyl)methoxy]propoxy]aniline
SMILESNc1cccc(OCCCOCc2ccccc2Br)c1
InChIInChI=1S/C16H18BrNO2/c17-16-8-2-1-5-13(16)12-19-9-4-10-20-15-7-3-6-14(18)11-15/h1-3,5-8,11H,4,9-10,12,18H2
InChIKeyYSZDUUHDKQRTPZ-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.02
Rot. Bonds7

About 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline

3-[3-[(2-bromophenyl)methoxy]propoxy]aniline (PubChem CID 82827981) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline.

Molecular Properties

Compound Name3-[3-[(2-bromophenyl)methoxy]propoxy]aniline
PubChem CID82827981
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name3-[3-[(2-bromophenyl)methoxy]propoxy]aniline
SMILESNc1cccc(OCCCOCc2ccccc2Br)c1
InChIInChI=1S/C16H18BrNO2/c17-16-8-2-1-5-13(16)12-19-9-4-10-20-15-7-3-6-14(18)11-15/h1-3,5-8,11H,4,9-10,12,18H2
InChIKeyYSZDUUHDKQRTPZ-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine
CID 82805144
3-[3-(2,4,6-tribromophenoxy)propoxy]aniline
CID 43366205
3-(3-propoxypropoxy)aniline
CID 43247836
3-(3-aminophenoxy)-N-[(2-bromophenyl)methyl]propanamide
CID 61401540
1-bromo-2-[2-(4-bromophenoxy)ethoxymethyl]benzene
CID 82831956
3-[3-(4-methylpentoxy)propoxy]aniline
CID 43366169
1-(3-aminophenyl)-2-[(2-bromophenyl)methoxy]ethanol
CID 82828391
2-[4-(3-aminophenoxy)butoxy]aniline
CID 146356304
1-bromo-2-[2-(2-bromophenyl)ethoxymethyl]benzene
CID 67392887
3-[2-(4-bromo-3-methylphenoxy)ethoxy]aniline
CID 83133247
3-ethoxypropyl 3-(3-aminophenoxy)propanoate
CID 65181006
3-bromo-4-[(2-bromophenyl)methoxy]aniline
CID 82827730

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline?
The IUPAC name of 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline (CID 82827981) is 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline.
What is the SMILES notation for 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline?
The canonical SMILES for 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline is Nc1cccc(OCCCOCc2ccccc2Br)c1.
What is the InChIKey of 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline?
The InChIKey is YSZDUUHDKQRTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-16-8-2-1-5-13(16)12-19-9-4-10-20-15-7-3-6-14(18)11-15/h1-3,5-8,11H,4,9-10,12,18H2.
What are the key properties of 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline?
3-[3-[(2-bromophenyl)methoxy]propoxy]aniline has a molecular weight of 336.23 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-bromophenyl)methoxy]propoxy]aniline is sourced from PubChem (CID 82827981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).