3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide

C16H18BrN3O2 — CID 168973574

IUPAC3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide
SMILESCOc1cc(C(N)=O)cc(N)c1NCCc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O2/c1-22-14-9-11(16(19)21)8-13(18)15(14)20-7-6-10-2-4-12(17)5-3-10/h2-5,8-9,20H,6-7,18H2,1H3,(H2,19,21)
InChIKeyGGXJPWPBJSNKSB-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.79
Rot. Bonds6

About 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide

3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide (PubChem CID 168973574) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide.

Molecular Properties

Compound Name3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide
PubChem CID168973574
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide
SMILESCOc1cc(C(N)=O)cc(N)c1NCCc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O2/c1-22-14-9-11(16(19)21)8-13(18)15(14)20-7-6-10-2-4-12(17)5-3-10/h2-5,8-9,20H,6-7,18H2,1H3,(H2,19,21)
InChIKeyGGXJPWPBJSNKSB-UHFFFAOYSA-N
XLogP2.79
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide?
The IUPAC name of 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide (CID 168973574) is 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide.
What is the SMILES notation for 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide?
The canonical SMILES for 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide is COc1cc(C(N)=O)cc(N)c1NCCc1ccc(Br)cc1.
What is the InChIKey of 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide?
The InChIKey is GGXJPWPBJSNKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c1-22-14-9-11(16(19)21)8-13(18)15(14)20-7-6-10-2-4-12(17)5-3-10/h2-5,8-9,20H,6-7,18H2,1H3,(H2,19,21).
What are the key properties of 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide?
3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide has a molecular weight of 364.24 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(4-bromophenyl)ethylamino]-5-methoxybenzamide is sourced from PubChem (CID 168973574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).