(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine

C16H16BrClINO — CID 103220581

IUPAC(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine
SMILESCCCOc1ccc(C(N)c2ccc(I)c(Cl)c2)cc1Br
InChIInChI=1S/C16H16BrClINO/c1-2-7-21-15-6-4-10(8-12(15)17)16(20)11-3-5-14(19)13(18)9-11/h3-6,8-9,16H,2,7,20H2,1H3
InChIKeyJNTCLXSAGXISGZ-UHFFFAOYSA-N
MW480.57 g/mol
LogP5.54
Rot. Bonds5

About (3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine

(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine (PubChem CID 103220581) has the molecular formula C16H16BrClINO and a molecular weight of 480.57 g/mol. Its IUPAC name is (3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine
PubChem CID103220581
Molecular FormulaC16H16BrClINO
Molecular Weight480.57 g/mol
Exact Mass478.91
IUPAC Name(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine
SMILESCCCOc1ccc(C(N)c2ccc(I)c(Cl)c2)cc1Br
InChIInChI=1S/C16H16BrClINO/c1-2-7-21-15-6-4-10(8-12(15)17)16(20)11-3-5-14(19)13(18)9-11/h3-6,8-9,16H,2,7,20H2,1H3
InChIKeyJNTCLXSAGXISGZ-UHFFFAOYSA-N
XLogP5.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine
CID 104657896
(5-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanamine
CID 104657790
(3-bromo-4-propoxyphenyl)-(3-methylphenyl)methanamine
CID 104657901
(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine
CID 107950919
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 104657808
(3-chloro-4-iodophenyl)-(3-chloro-4-methoxyphenyl)methanamine
CID 103219970
(3-bromo-4-fluorophenyl)-(3-chloro-4-iodophenyl)methanamine
CID 103220431
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
(3-bromo-4-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanol
CID 107991347
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084
(3-bromo-4-propoxyphenyl)-(4-chlorophenyl)methanol
CID 104661171
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine?
The IUPAC name of (3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine (CID 103220581) is (3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine.
What is the SMILES notation for (3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine?
The canonical SMILES for (3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine is CCCOc1ccc(C(N)c2ccc(I)c(Cl)c2)cc1Br.
What is the InChIKey of (3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine?
The InChIKey is JNTCLXSAGXISGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClINO/c1-2-7-21-15-6-4-10(8-12(15)17)16(20)11-3-5-14(19)13(18)9-11/h3-6,8-9,16H,2,7,20H2,1H3.
What are the key properties of (3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine?
(3-bromo-4-propoxyphenyl)-(3-chloro-4-iodophenyl)methanamine has a molecular weight of 480.57 g/mol, XLogP of 5.54, 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)-(3-chloro-4-iodophenyl)methanamine is sourced from PubChem (CID 103220581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).