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

C16H17BrINO — CID 104657896

IUPAC(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine
SMILESCCCOc1ccc(C(N)c2ccc(I)cc2)cc1Br
InChIInChI=1S/C16H17BrINO/c1-2-9-20-15-8-5-12(10-14(15)17)16(19)11-3-6-13(18)7-4-11/h3-8,10,16H,2,9,19H2,1H3
InChIKeyICDTYNWVTPMXOH-UHFFFAOYSA-N
MW446.13 g/mol
LogP4.89
Rot. Bonds5

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

(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine (PubChem CID 104657896) has the molecular formula C16H17BrINO and a molecular weight of 446.13 g/mol. Its IUPAC name is (3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine
PubChem CID104657896
Molecular FormulaC16H17BrINO
Molecular Weight446.13 g/mol
Exact Mass444.95
IUPAC Name(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine
SMILESCCCOc1ccc(C(N)c2ccc(I)cc2)cc1Br
InChIInChI=1S/C16H17BrINO/c1-2-9-20-15-8-5-12(10-14(15)17)16(19)11-3-6-13(18)7-4-11/h3-8,10,16H,2,9,19H2,1H3
InChIKeyICDTYNWVTPMXOH-UHFFFAOYSA-N
XLogP4.89
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.13
LogP ≤ 54.89
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)-(3-chloro-4-iodophenyl)methanamine
CID 103220581
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 104657808
(3-bromo-4-propoxyphenyl)-(3-methylphenyl)methanamine
CID 104657901
1-(3-bromo-4-propoxyphenyl)-3-methylbutan-1-amine
CID 113438084
(3-bromo-4-propoxyphenyl)-(2,4-dibromophenyl)methanamine
CID 107950919
(5-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanamine
CID 104657790
1-(3-bromo-4-propoxyphenyl)-3,3-dimethylbutan-1-amine
CID 113438088
1-(3-bromo-4-propoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine
CID 104657853
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
(3-bromo-4-propoxyphenyl)-(4-fluorophenyl)methanol
CID 104661170

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine?
The IUPAC name of (3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine (CID 104657896) is (3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine.
What is the SMILES notation for (3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine?
The canonical SMILES for (3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine is CCCOc1ccc(C(N)c2ccc(I)cc2)cc1Br.
What is the InChIKey of (3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine?
The InChIKey is ICDTYNWVTPMXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrINO/c1-2-9-20-15-8-5-12(10-14(15)17)16(19)11-3-6-13(18)7-4-11/h3-8,10,16H,2,9,19H2,1H3.
What are the key properties of (3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine?
(3-bromo-4-propoxyphenyl)-(4-iodophenyl)methanamine has a molecular weight of 446.13 g/mol, XLogP of 4.89, 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)-(4-iodophenyl)methanamine is sourced from PubChem (CID 104657896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).