(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine

C16H16Br3NO — CID 107950919

IUPAC(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine
SMILESCCCOc1ccc(C(N)c2ccc(Br)cc2Br)cc1Br
InChIInChI=1S/C16H16Br3NO/c1-2-7-21-15-6-3-10(8-14(15)19)16(20)12-5-4-11(17)9-13(12)18/h3-6,8-9,16H,2,7,20H2,1H3
InChIKeyQEWDFLJEFHVQFN-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.81
Rot. Bonds5

About (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine

(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine (PubChem CID 107950919) has the molecular formula C16H16Br3NO and a molecular weight of 478.02 g/mol. Its IUPAC name is (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine
PubChem CID107950919
Molecular FormulaC16H16Br3NO
Molecular Weight478.02 g/mol
Exact Mass474.88
IUPAC Name(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine
SMILESCCCOc1ccc(C(N)c2ccc(Br)cc2Br)cc1Br
InChIInChI=1S/C16H16Br3NO/c1-2-7-21-15-6-3-10(8-14(15)19)16(20)12-5-4-11(17)9-13(12)18/h3-6,8-9,16H,2,7,20H2,1H3
InChIKeyQEWDFLJEFHVQFN-UHFFFAOYSA-N
XLogP5.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanamine
CID 104657790
(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine
CID 104657896
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 104657808
2-bromo-4-[(4-bromo-2-chlorophenyl)-chloromethyl]-1-propoxybenzene
CID 104662005
(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine
CID 103220581
(3-bromo-4-propoxyphenyl)-(3-methylphenyl)methanamine
CID 104657901
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
(2,4-dibromophenyl)-(3-ethylphenyl)methanamine
CID 107946458
1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 104657853
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine?
The IUPAC name of (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine (CID 107950919) is (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine.
What is the SMILES notation for (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine?
The canonical SMILES for (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine is CCCOc1ccc(C(N)c2ccc(Br)cc2Br)cc1Br.
What is the InChIKey of (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine?
The InChIKey is QEWDFLJEFHVQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br3NO/c1-2-7-21-15-6-3-10(8-14(15)19)16(20)12-5-4-11(17)9-13(12)18/h3-6,8-9,16H,2,7,20H2,1H3.
What are the key properties of (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine?
(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine has a molecular weight of 478.02 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine is sourced from PubChem (CID 107950919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).