N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine

C15H13Br2ClIN — CID 103220094

IUPACN-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C15H13Br2ClIN/c1-2-20-15(9-3-6-14(19)13(18)7-9)11-8-10(16)4-5-12(11)17/h3-8,15,20H,2H2,1H3
InChIKeyUQBSTYFXUNELLP-UHFFFAOYSA-N
MW529.44 g/mol
LogP6.17
Rot. Bonds4

About N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine

N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine (PubChem CID 103220094) has the molecular formula C15H13Br2ClIN and a molecular weight of 529.44 g/mol. Its IUPAC name is N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine
PubChem CID103220094
Molecular FormulaC15H13Br2ClIN
Molecular Weight529.44 g/mol
Exact Mass526.81
IUPAC NameN-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cc(Br)ccc1Br
InChIInChI=1S/C15H13Br2ClIN/c1-2-20-15(9-3-6-14(19)13(18)7-9)11-8-10(16)4-5-12(11)17/h3-8,15,20H,2H2,1H3
InChIKeyUQBSTYFXUNELLP-UHFFFAOYSA-N
XLogP6.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220364
N-[(2,4-dibromophenyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 107944930
N-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220538
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 106944544
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-[(2,5-dibromophenyl)-(2-iodophenyl)methyl]ethanamine
CID 43489657
N-[(5-bromo-2-chlorophenyl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 43625398
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(2,5-dibromophenyl)-(3-methylphenyl)methyl]ethanamine
CID 43489695
N-[(2,5-dibromophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 43489635
N-[(2-bromo-5-fluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107562122
N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 43492861

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine (CID 103220094) is N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)c1cc(Br)ccc1Br.
What is the InChIKey of N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine?
The InChIKey is UQBSTYFXUNELLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2ClIN/c1-2-20-15(9-3-6-14(19)13(18)7-9)11-8-10(16)4-5-12(11)17/h3-8,15,20H,2H2,1H3.
What are the key properties of N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine?
N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine has a molecular weight of 529.44 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine is sourced from PubChem (CID 103220094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).