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

C17H18BrClIN — CID 103220364

IUPACN-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cc(C)c(Br)cc1C
InChIInChI=1S/C17H18BrClIN/c1-4-21-17(12-5-6-16(20)15(19)9-12)13-7-11(3)14(18)8-10(13)2/h5-9,17,21H,4H2,1-3H3
InChIKeyLMDGNLGIWQGBEB-UHFFFAOYSA-N
MW478.60 g/mol
LogP6.02
Rot. Bonds4

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

N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine (PubChem CID 103220364) has the molecular formula C17H18BrClIN and a molecular weight of 478.60 g/mol. Its IUPAC name is N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
PubChem CID103220364
Molecular FormulaC17H18BrClIN
Molecular Weight478.60 g/mol
Exact Mass476.94
IUPAC NameN-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(I)c(Cl)c1)c1cc(C)c(Br)cc1C
InChIInChI=1S/C17H18BrClIN/c1-4-21-17(12-5-6-16(20)15(19)9-12)13-7-11(3)14(18)8-10(13)2/h5-9,17,21H,4H2,1-3H3
InChIKeyLMDGNLGIWQGBEB-UHFFFAOYSA-N
XLogP6.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 56.02
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-[(2-chloro-4,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103220538
N-[(3-chloro-4-iodophenyl)-(2,5-dibromophenyl)methyl]ethanamine
CID 103220094
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(4-bromo-2,5-dimethylphenyl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79212882
N-[(2,5-dibromo-4-methylphenyl)-(4-iodophenyl)methyl]ethanamine
CID 81473949
N-[(3-chloro-4-iodophenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302706
N-[(3-chloro-4-iodophenyl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 103214844
N-[(3-bromo-2,6-difluorophenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 106944544
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-chloro-4-iodophenyl)methyl]ethanamine
CID 103216273
N-[(3-bromo-4-methylphenyl)-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105397062
N-[(3-bromo-4-methylphenyl)-(2,3-dichlorophenyl)methyl]ethanamine
CID 115851243
N-[(3-chloro-4-iodophenyl)-(furan-2-yl)methyl]ethanamine
CID 103215267

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine (CID 103220364) is N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine is CCNC(c1ccc(I)c(Cl)c1)c1cc(C)c(Br)cc1C.
What is the InChIKey of N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
The InChIKey is LMDGNLGIWQGBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClIN/c1-4-21-17(12-5-6-16(20)15(19)9-12)13-7-11(3)14(18)8-10(13)2/h5-9,17,21H,4H2,1-3H3.
What are the key properties of N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine?
N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine has a molecular weight of 478.60 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-iodophenyl)methyl]ethanamine is sourced from PubChem (CID 103220364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).