N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine

C16H16Br2IN — CID 81473949

IUPACN-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C16H16Br2IN/c1-3-20-16(11-4-6-12(19)7-5-11)13-9-14(17)10(2)8-15(13)18/h4-9,16,20H,3H2,1-2H3
InChIKeyABJKDERBCWCVDA-UHFFFAOYSA-N
MW509.02 g/mol
LogP5.82
Rot. Bonds4

About N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine

N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine (PubChem CID 81473949) has the molecular formula C16H16Br2IN and a molecular weight of 509.02 g/mol. Its IUPAC name is N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
PubChem CID81473949
Molecular FormulaC16H16Br2IN
Molecular Weight509.02 g/mol
Exact Mass506.87
IUPAC NameN-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)cc1)c1cc(Br)c(C)cc1Br
InChIInChI=1S/C16H16Br2IN/c1-3-20-16(11-4-6-12(19)7-5-11)13-9-14(17)10(2)8-15(13)18/h4-9,16,20H,3H2,1-2H3
InChIKeyABJKDERBCWCVDA-UHFFFAOYSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.02
LogP ≤ 55.82
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-[(2,5-dibromo-4-methylphenyl)-(5-methylfuran-3-yl)methyl]ethanamine
CID 114820382
N-[(2,3-difluoro-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
CID 107515352
N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212882
N-[(2-bromo-5-fluorophenyl)-(2,5-dibromo-4-methylphenyl)methyl]ethanamine
CID 81472919
N-[(2,5-dibromo-4-methylphenyl)-(2-fluorophenyl)methyl]ethanamine
CID 81472787
N-[(2,4-dibromophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 107945585
N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81472935
N-[(2,5-dibromo-4-methylphenyl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 81473406
N-[(4-iodophenyl)-[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115853842
N-[(3-bromothiophen-2-yl)-(4-iodophenyl)methyl]ethanamine
CID 80535832
N-[(3-bromo-4-methylphenyl)-phenylmethyl]ethanamine
CID 81471923

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine (CID 81473949) is N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine is CCNC(c1ccc(I)cc1)c1cc(Br)c(C)cc1Br.
What is the InChIKey of N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine?
The InChIKey is ABJKDERBCWCVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2IN/c1-3-20-16(11-4-6-12(19)7-5-11)13-9-14(17)10(2)8-15(13)18/h4-9,16,20H,3H2,1-2H3.
What are the key properties of N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine?
N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine has a molecular weight of 509.02 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 81473949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).