2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine

C16H17Br2NO — CID 105351011

IUPAC2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine
SMILESCC(CN)c1ccc(COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C16H17Br2NO/c1-11(9-19)13-4-2-12(3-5-13)10-20-16-7-6-14(17)8-15(16)18/h2-8,11H,9-10,19H2,1H3
InChIKeyPYEVRBMUPSXJNM-UHFFFAOYSA-N
MW399.13 g/mol
LogP4.85
Rot. Bonds5

About 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine

2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine (PubChem CID 105351011) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine
PubChem CID105351011
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine
SMILESCC(CN)c1ccc(COc2ccc(Br)cc2Br)cc1
InChIInChI=1S/C16H17Br2NO/c1-11(9-19)13-4-2-12(3-5-13)10-20-16-7-6-14(17)8-15(16)18/h2-8,11H,9-10,19H2,1H3
InChIKeyPYEVRBMUPSXJNM-UHFFFAOYSA-N
XLogP4.85
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(2-bromo-4-fluorophenoxy)methyl]phenyl]propan-1-amine
CID 105350409
2-[3-bromo-4-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 63422162
5-bromo-2-[(4-propan-2-ylphenyl)methoxy]aniline
CID 65430532
2-[4-[(4-bromo-2-methylphenoxy)methyl]phenyl]-N-methylpropan-1-amine
CID 105350906
2-bromo-4-(chloromethyl)-1-[(4-propan-2-ylphenyl)methoxy]benzene
CID 63536071
2-[4-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylpropan-1-amine
CID 105350753
4-[(2,4-dibromophenoxy)methyl]benzoic acid
CID 43235934
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
1-[4-bromo-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 102946440
2-[4-[(4-methylphenoxy)methyl]phenyl]propan-1-amine
CID 105350241
2-[4-[(4-ethylphenoxy)methyl]phenyl]propan-1-amine
CID 105350533
2-[4-[(4-ethoxyphenoxy)methyl]phenyl]propan-1-amine
CID 105350465

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine?
The IUPAC name of 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine (CID 105351011) is 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine.
What is the SMILES notation for 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine?
The canonical SMILES for 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine is CC(CN)c1ccc(COc2ccc(Br)cc2Br)cc1.
What is the InChIKey of 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine?
The InChIKey is PYEVRBMUPSXJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-11(9-19)13-4-2-12(3-5-13)10-20-16-7-6-14(17)8-15(16)18/h2-8,11H,9-10,19H2,1H3.
What are the key properties of 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine?
2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine has a molecular weight of 399.13 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,4-dibromophenoxy)methyl]phenyl]propan-1-amine is sourced from PubChem (CID 105351011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).