N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide

C15H14Br2N2O2 — CID 107971002

IUPACN-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide
SMILESNc1ccc(OCCNC(=O)c2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C15H14Br2N2O2/c16-11-7-10(8-12(17)9-11)15(20)19-5-6-21-14-3-1-13(18)2-4-14/h1-4,7-9H,5-6,18H2,(H,19,20)
InChIKeyMTYQSKDXKDCLKM-UHFFFAOYSA-N
MW414.10 g/mol
LogP3.60
Rot. Bonds5

About N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide

N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide (PubChem CID 107971002) has the molecular formula C15H14Br2N2O2 and a molecular weight of 414.10 g/mol. Its IUPAC name is N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide.

Molecular Properties

Compound NameN-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide
PubChem CID107971002
Molecular FormulaC15H14Br2N2O2
Molecular Weight414.10 g/mol
Exact Mass411.94
IUPAC NameN-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide
SMILESNc1ccc(OCCNC(=O)c2cc(Br)cc(Br)c2)cc1
InChIInChI=1S/C15H14Br2N2O2/c16-11-7-10(8-12(17)9-11)15(20)19-5-6-21-14-3-1-13(18)2-4-14/h1-4,7-9H,5-6,18H2,(H,19,20)
InChIKeyMTYQSKDXKDCLKM-UHFFFAOYSA-N
XLogP3.60
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.10
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-aminophenoxy)ethyl]-3,5-dichlorobenzamide
CID 61031479
3,5-dibromo-N-(3-phenoxypropyl)benzamide
CID 107980421
N-[2-(4-aminophenoxy)ethyl]benzamide
CID 14121577
N-[2-(4-aminophenoxy)ethyl]-3-fluorobenzamide
CID 39373072
3-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 27173443
N-[2-(4-aminophenoxy)ethyl]-2-bromo-4-fluorobenzamide
CID 61031991
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
4-amino-N-[5-(4-aminophenoxy)pentyl]benzamide
CID 3026991
3-bromo-5-chloro-N-(3-phenoxypropyl)benzamide
CID 107952345
4-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 2292601
3-bromo-5-methyl-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104852569
N-[2-(4-aminophenoxy)ethyl]-2,3-dihydroxybenzamide
CID 114343182

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide?
The IUPAC name of N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide (CID 107971002) is N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide.
What is the SMILES notation for N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide?
The canonical SMILES for N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide is Nc1ccc(OCCNC(=O)c2cc(Br)cc(Br)c2)cc1.
What is the InChIKey of N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide?
The InChIKey is MTYQSKDXKDCLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N2O2/c16-11-7-10(8-12(17)9-11)15(20)19-5-6-21-14-3-1-13(18)2-4-14/h1-4,7-9H,5-6,18H2,(H,19,20).
What are the key properties of N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide?
N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide has a molecular weight of 414.10 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenoxy)ethyl]-3,5-dibromobenzamide is sourced from PubChem (CID 107971002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).