3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide

C21H27BrN2O — CID 55988852

IUPAC3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide
SMILESCCCN(Cc1cccc(C(=O)N(C)C)c1)C(C)c1ccccc1Br
InChIInChI=1S/C21H27BrN2O/c1-5-13-24(16(2)19-11-6-7-12-20(19)22)15-17-9-8-10-18(14-17)21(25)23(3)4/h6-12,14,16H,5,13,15H2,1-4H3
InChIKeyYNKLEQZKZIZQBA-UHFFFAOYSA-N
MW403.36 g/mol
LogP5.12
Rot. Bonds7

About 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide

3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide (PubChem CID 55988852) has the molecular formula C21H27BrN2O and a molecular weight of 403.36 g/mol. Its IUPAC name is 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide
PubChem CID55988852
Molecular FormulaC21H27BrN2O
Molecular Weight403.36 g/mol
Exact Mass402.13
IUPAC Name3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide
SMILESCCCN(Cc1cccc(C(=O)N(C)C)c1)C(C)c1ccccc1Br
InChIInChI=1S/C21H27BrN2O/c1-5-13-24(16(2)19-11-6-7-12-20(19)22)15-17-9-8-10-18(14-17)21(25)23(3)4/h6-12,14,16H,5,13,15H2,1-4H3
InChIKeyYNKLEQZKZIZQBA-UHFFFAOYSA-N
XLogP5.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-bromophenyl)ethyl-propylamino]-N-ethylacetamide
CID 60505772
N-[1-(2-bromophenyl)ethyl]-N-propylacetamide
CID 60778873
N,N-dimethyl-3-(2-methylpropyl)benzamide
CID 59462491
methyl 2-[3-[1-(2-bromophenyl)ethyl-propylcarbamoyl]phenoxy]acetate
CID 55880435
3-[1-(2-bromophenyl)ethyl-propylamino]-N-(methylcarbamoyl)propanamide
CID 60505858
3-[[N-(2-hydroxyethyl)anilino]methyl]-N,N-dimethylbenzamide
CID 111544007
4-(acetamidomethyl)-N-[1-(2-bromophenyl)ethyl]-N-propylbenzamide
CID 55750869
N,N-dimethyl-3-(propan-2-yloxymethyl)benzamide
CID 140929179
2-[1-(2-bromophenyl)ethyl-propylamino]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 60505919
2-[1-(2-bromophenyl)ethyl-propylamino]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 60505775
3-(3-ethylphenyl)-N,N-dimethylbenzamide
CID 20651355
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide (CID 55988852) is 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide is CCCN(Cc1cccc(C(=O)N(C)C)c1)C(C)c1ccccc1Br.
What is the InChIKey of 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide?
The InChIKey is YNKLEQZKZIZQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O/c1-5-13-24(16(2)19-11-6-7-12-20(19)22)15-17-9-8-10-18(14-17)21(25)23(3)4/h6-12,14,16H,5,13,15H2,1-4H3.
What are the key properties of 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide?
3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide has a molecular weight of 403.36 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-bromophenyl)ethyl-propylamino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 55988852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).