5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline

C17H28BrN3 — CID 79310953

IUPAC5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(Br)cc1N(C)CC1CCCN1C
InChIInChI=1S/C17H28BrN3/c1-4-9-19-12-14-7-8-15(18)11-17(14)21(3)13-16-6-5-10-20(16)2/h7-8,11,16,19H,4-6,9-10,12-13H2,1-3H3
InChIKeyUCTJFZSMORSJBQ-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.48
Rot. Bonds7

About 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline

5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline (PubChem CID 79310953) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline
PubChem CID79310953
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline
SMILESCCCNCc1ccc(Br)cc1N(C)CC1CCCN1C
InChIInChI=1S/C17H28BrN3/c1-4-9-19-12-14-7-8-15(18)11-17(14)21(3)13-16-6-5-10-20(16)2/h7-8,11,16,19H,4-6,9-10,12-13H2,1-3H3
InChIKeyUCTJFZSMORSJBQ-UHFFFAOYSA-N
XLogP3.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79310755
[4-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]methanol
CID 79319074
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884
2-(ethylaminomethyl)-4-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79319992
5-bromo-N-(cyclohexylmethyl)-2-(ethylaminomethyl)-N-methylaniline
CID 63552851
5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
CID 114891907
5-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-6-(propylaminomethyl)pyridin-2-amine
CID 79310791
N-[[4-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114850723
5-bromo-N-methyl-N-pentan-3-yl-2-(propylaminomethyl)aniline
CID 43571422
1-[5-bromo-2-(propylaminomethyl)phenyl]piperidin-4-ol
CID 43281090
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
N,2-dimethyl-4-(methylaminomethyl)-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79319732

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline?
The IUPAC name of 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline (CID 79310953) is 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline.
What is the SMILES notation for 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline?
The canonical SMILES for 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline is CCCNCc1ccc(Br)cc1N(C)CC1CCCN1C.
What is the InChIKey of 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline?
The InChIKey is UCTJFZSMORSJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-4-9-19-12-14-7-8-15(18)11-17(14)21(3)13-16-6-5-10-20(16)2/h7-8,11,16,19H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline?
5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline has a molecular weight of 354.34 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(propylaminomethyl)aniline is sourced from PubChem (CID 79310953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).