4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide

C16H18BrN3O — CID 82789748

IUPAC4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide
SMILESCCN(Cc1ccc(N)cc1)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C16H18BrN3O/c1-2-20(10-11-3-6-13(18)7-4-11)15-8-5-12(16(19)21)9-14(15)17/h3-9H,2,10,18H2,1H3,(H2,19,21)
InChIKeyAQPYMRJKQUCFQN-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.16
Rot. Bonds5

About 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide

4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide (PubChem CID 82789748) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide
PubChem CID82789748
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide
SMILESCCN(Cc1ccc(N)cc1)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C16H18BrN3O/c1-2-20(10-11-3-6-13(18)7-4-11)15-8-5-12(16(19)21)9-14(15)17/h3-9H,2,10,18H2,1H3,(H2,19,21)
InChIKeyAQPYMRJKQUCFQN-UHFFFAOYSA-N
XLogP3.16
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-amino-N-ethylanilino)methyl]benzamide
CID 63233885
2-(2-bromo-4-carbamoyl-N-ethylanilino)acetic acid
CID 82798099
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide
CID 106511828
5-amino-2-[benzyl(ethyl)amino]benzamide
CID 61307466
3-bromo-4-[ethyl(piperidin-2-ylmethyl)amino]benzamide
CID 106641907
N-[(4-aminophenyl)methyl]-3-bromo-N-ethyl-4-fluorobenzamide
CID 107948752
2-[2-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
CID 107425014
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 82797152
3-amino-4-[ethyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 63119000
4-[[(4-aminobenzoyl)-methylamino]methyl]benzamide
CID 60940099
1-[3-bromo-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 62908808

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide?
The IUPAC name of 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide (CID 82789748) is 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide.
What is the SMILES notation for 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide?
The canonical SMILES for 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide is CCN(Cc1ccc(N)cc1)c1ccc(C(N)=O)cc1Br.
What is the InChIKey of 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide?
The InChIKey is AQPYMRJKQUCFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-2-20(10-11-3-6-13(18)7-4-11)15-8-5-12(16(19)21)9-14(15)17/h3-9H,2,10,18H2,1H3,(H2,19,21).
What are the key properties of 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide?
4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide has a molecular weight of 348.24 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide is sourced from PubChem (CID 82789748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).