N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine

C17H19BrINO — CID 43493535

IUPACN-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine
SMILESCCNC(c1cccc(I)c1)c1cc(Br)ccc1OCC
InChIInChI=1S/C17H19BrINO/c1-3-20-17(12-6-5-7-14(19)10-12)15-11-13(18)8-9-16(15)21-4-2/h5-11,17,20H,3-4H2,1-2H3
InChIKeySDXQMGHWBWRBRZ-UHFFFAOYSA-N
MW460.15 g/mol
LogP5.15
Rot. Bonds6

About N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine

N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine (PubChem CID 43493535) has the molecular formula C17H19BrINO and a molecular weight of 460.15 g/mol. Its IUPAC name is N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine
PubChem CID43493535
Molecular FormulaC17H19BrINO
Molecular Weight460.15 g/mol
Exact Mass458.97
IUPAC NameN-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine
SMILESCCNC(c1cccc(I)c1)c1cc(Br)ccc1OCC
InChIInChI=1S/C17H19BrINO/c1-3-20-17(12-6-5-7-14(19)10-12)15-11-13(18)8-9-16(15)21-4-2/h5-11,17,20H,3-4H2,1-2H3
InChIKeySDXQMGHWBWRBRZ-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.15
LogP ≤ 55.15
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

1-(5-bromo-2-ethoxyphenyl)-1-(3-iodophenyl)-N-methylmethanamine
CID 43487317
N-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]ethanamine
CID 43493554
N-[(5-bromo-2-ethoxyphenyl)-pyridin-3-ylmethyl]ethanamine
CID 43493541
N-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]ethanamine
CID 43493559
N-[(4-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine
CID 43489415
N-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 43493518
1-(5-bromo-2-ethoxyphenyl)-N-ethyl-2-methylpropan-1-amine
CID 43493527
N-[(2,3-dichlorophenyl)-(3-iodophenyl)methyl]ethanamine
CID 115851391
N-[(2,5-dibromophenyl)-(3-methylphenyl)methyl]ethanamine
CID 43489695
N-[(5-bromo-2-ethoxyphenyl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 79972309
(5-bromo-2-ethoxyphenyl)-(3-bromophenyl)methanol
CID 61082247
N-[(5-bromo-2-methoxyphenyl)-(4-methylphenyl)methyl]ethanamine
CID 43487907

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine (CID 43493535) is N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine is CCNC(c1cccc(I)c1)c1cc(Br)ccc1OCC.
What is the InChIKey of N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine?
The InChIKey is SDXQMGHWBWRBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrINO/c1-3-20-17(12-6-5-7-14(19)10-12)15-11-13(18)8-9-16(15)21-4-2/h5-11,17,20H,3-4H2,1-2H3.
What are the key properties of N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine?
N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine has a molecular weight of 460.15 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-ethoxyphenyl)-(3-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 43493535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).