[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine

C17H20BrNO2 — CID 82805144

IUPAC[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCOCc2ccccc2Br)cc1
InChIInChI=1S/C17H20BrNO2/c18-17-5-2-1-4-15(17)13-20-10-3-11-21-16-8-6-14(12-19)7-9-16/h1-2,4-9H,3,10-13,19H2
InChIKeyDERXWAQYBGAWBG-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.89
Rot. Bonds8

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

[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine (PubChem CID 82805144) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is [4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine
PubChem CID82805144
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine
SMILESNCc1ccc(OCCCOCc2ccccc2Br)cc1
InChIInChI=1S/C17H20BrNO2/c18-17-5-2-1-4-15(17)13-20-10-3-11-21-16-8-6-14(12-19)7-9-16/h1-2,4-9H,3,10-13,19H2
InChIKeyDERXWAQYBGAWBG-UHFFFAOYSA-N
XLogP3.89
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.89
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

[4-[3-(2-bromophenoxy)propoxy]phenyl]methanamine
CID 43530985
3-[3-[(2-bromophenyl)methoxy]propoxy]aniline
CID 82827981
1-bromo-2-[2-(4-bromophenoxy)ethoxymethyl]benzene
CID 82831956
[3-bromo-2-(3-phenoxypropoxy)phenyl]methanamine
CID 62936766
4-[(2-bromophenyl)methoxy]-N-methylbutan-1-amine
CID 82825483
[4-[2-(2-bromophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529926
[4-(3-pentoxypropoxy)phenyl]methanamine
CID 43275017
1-bromo-2-[2-(2-bromophenyl)ethoxymethyl]benzene
CID 67392887
[4-[2-[2-[2-[4-(aminomethyl)phenoxy]ethoxy]ethoxy]ethoxy]phenyl]methanamine
CID 46222769
[4-[2-(2-fluorophenyl)ethoxy]phenyl]methanamine
CID 66870059
2-[4-[(2-bromophenyl)methoxy]phenyl]ethanethioamide
CID 24690051
[6-[(2-bromophenyl)methoxy]-3-pyridinyl]methanamine
CID 82828442

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine?
The IUPAC name of [4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine (CID 82805144) is [4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine.
What is the SMILES notation for [4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine?
The canonical SMILES for [4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine is NCc1ccc(OCCCOCc2ccccc2Br)cc1.
What is the InChIKey of [4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine?
The InChIKey is DERXWAQYBGAWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c18-17-5-2-1-4-15(17)13-20-10-3-11-21-16-8-6-14(12-19)7-9-16/h1-2,4-9H,3,10-13,19H2.
What are the key properties of [4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine?
[4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine has a molecular weight of 350.26 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2-bromophenyl)methoxy]propoxy]phenyl]methanamine is sourced from PubChem (CID 82805144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).