4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide

C16H18BrN3O — CID 106511828

IUPAC4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide
SMILESNCCN(Cc1ccccc1)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C16H18BrN3O/c17-14-10-13(16(19)21)6-7-15(14)20(9-8-18)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,18H2,(H2,19,21)
InChIKeyOGMPJIBUZVBRTA-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.51
Rot. Bonds6

About 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide

4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide (PubChem CID 106511828) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide.

Molecular Properties

Compound Name4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide
PubChem CID106511828
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide
SMILESNCCN(Cc1ccccc1)c1ccc(C(N)=O)cc1Br
InChIInChI=1S/C16H18BrN3O/c17-14-10-13(16(19)21)6-7-15(14)20(9-8-18)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,18H2,(H2,19,21)
InChIKeyOGMPJIBUZVBRTA-UHFFFAOYSA-N
XLogP2.51
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-N'-(2-bromo-4-nitrophenyl)ethane-1,2-diamine
CID 106511695
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
4-[(4-aminophenyl)methyl-ethylamino]-3-bromobenzamide
CID 82789748
2-(2-bromo-4-carbamoyl-N-ethylanilino)acetic acid
CID 82798099
4-(aminomethyl)-N,N-dibenzyl-2-bromoaniline
CID 130164745
2-[2-bromo-4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]acetic acid
CID 107425014
3-(2-bromo-4-carbamoyl-N-ethylanilino)-2-methylpropanoic acid
CID 82798469
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 82797152
2-[2-bromo-4-carbamoyl-N-(2,2,2-trifluoroethyl)anilino]acetic acid
CID 82797977
4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
CID 82799905
N'-benzyl-N'-(2,5-dimethylphenyl)ethane-1,2-diamine
CID 39357128
3-[N-(2-aminoethyl)-2-bromo-4-methylanilino]propanoic acid
CID 117013459

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide?
The IUPAC name of 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide (CID 106511828) is 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide.
What is the SMILES notation for 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide?
The canonical SMILES for 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide is NCCN(Cc1ccccc1)c1ccc(C(N)=O)cc1Br.
What is the InChIKey of 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide?
The InChIKey is OGMPJIBUZVBRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-14-10-13(16(19)21)6-7-15(14)20(9-8-18)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,18H2,(H2,19,21).
What are the key properties of 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide?
4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide has a molecular weight of 348.24 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(benzyl)amino]-3-bromobenzamide is sourced from PubChem (CID 106511828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).