N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide

C15H14BrIN2O — CID 103806709

IUPACN-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide
SMILESNc1ccc(CCNC(=O)c2cc(Br)ccc2I)cc1
InChIInChI=1S/C15H14BrIN2O/c16-11-3-6-14(17)13(9-11)15(20)19-8-7-10-1-4-12(18)5-2-10/h1-6,9H,7-8,18H2,(H,19,20)
InChIKeyKPTQTRBHJBLZKC-UHFFFAOYSA-N
MW445.10 g/mol
LogP3.61
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide

N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide (PubChem CID 103806709) has the molecular formula C15H14BrIN2O and a molecular weight of 445.10 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide
PubChem CID103806709
Molecular FormulaC15H14BrIN2O
Molecular Weight445.10 g/mol
Exact Mass443.93
IUPAC NameN-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide
SMILESNc1ccc(CCNC(=O)c2cc(Br)ccc2I)cc1
InChIInChI=1S/C15H14BrIN2O/c16-11-3-6-14(17)13(9-11)15(20)19-8-7-10-1-4-12(18)5-2-10/h1-6,9H,7-8,18H2,(H,19,20)
InChIKeyKPTQTRBHJBLZKC-UHFFFAOYSA-N
XLogP3.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.10
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-iodo-N-[2-(methylamino)ethyl]benzamide
CID 103806278
5-bromo-N-[2-(2-fluorophenyl)ethyl]-2-iodobenzamide
CID 35613683
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
N-[2-(4-aminophenyl)ethyl]-2-bromofuran-3-carboxamide
CID 106850800
2-[2-(4-aminophenyl)ethylamino]-5-bromobenzamide
CID 114893954
4-amino-N-[2-(4-aminophenyl)ethyl]benzamide
CID 110483115
N-[(4-aminophenyl)methyl]-5-bromo-2-hydroxybenzamide
CID 107729215
N-[2-(4-aminophenyl)ethyl]-2-fluorobenzamide
CID 39359576
5-bromo-N-[(2S)-2-hydroxypropyl]-2-iodobenzamide
CID 83058588
N-[2-(4-aminophenyl)ethyl]-2-chloro-5-hydroxybenzamide
CID 106500100
5-bromo-2-iodo-N-(pyridin-4-ylmethyl)benzamide
CID 47099593

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide (CID 103806709) is N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide is Nc1ccc(CCNC(=O)c2cc(Br)ccc2I)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide?
The InChIKey is KPTQTRBHJBLZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrIN2O/c16-11-3-6-14(17)13(9-11)15(20)19-8-7-10-1-4-12(18)5-2-10/h1-6,9H,7-8,18H2,(H,19,20).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide?
N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide has a molecular weight of 445.10 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-5-bromo-2-iodobenzamide is sourced from PubChem (CID 103806709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).