1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine

C15H24BrN3 — CID 115557189

IUPAC1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(Cc2ccc(Br)c(N)c2)C1
InChIInChI=1S/C15H24BrN3/c1-3-19(4-2)13-7-8-18(11-13)10-12-5-6-14(16)15(17)9-12/h5-6,9,13H,3-4,7-8,10-11,17H2,1-2H3
InChIKeyAJFDRWMRIKKQFY-UHFFFAOYSA-N
MW326.28 g/mol
LogP2.95
Rot. Bonds5

About 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine

1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine (PubChem CID 115557189) has the molecular formula C15H24BrN3 and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
PubChem CID115557189
Molecular FormulaC15H24BrN3
Molecular Weight326.28 g/mol
Exact Mass325.12
IUPAC Name1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
SMILESCCN(CC)C1CCN(Cc2ccc(Br)c(N)c2)C1
InChIInChI=1S/C15H24BrN3/c1-3-19(4-2)13-7-8-18(11-13)10-12-5-6-14(16)15(17)9-12/h5-6,9,13H,3-4,7-8,10-11,17H2,1-2H3
InChIKeyAJFDRWMRIKKQFY-UHFFFAOYSA-N
XLogP2.95
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-amino-4-methylphenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55224176
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
1-[[4-(aminomethyl)phenyl]methyl]-N,N-diethylpyrrolidin-3-amine
CID 63166878
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
4-[[3-(diethylamino)pyrrolidin-1-yl]methyl]pyridin-2-amine
CID 63165878
1-[(2-amino-6-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 55159357
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
1-[[2-(aminomethyl)-4-pyridinyl]methyl]-N,N-diethylpyrrolidin-3-amine
CID 63888264
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
1-[(3-amino-4-methylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63532635
2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 115557236

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine?
The IUPAC name of 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine (CID 115557189) is 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine?
The canonical SMILES for 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine is CCN(CC)C1CCN(Cc2ccc(Br)c(N)c2)C1.
What is the InChIKey of 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine?
The InChIKey is AJFDRWMRIKKQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3/c1-3-19(4-2)13-7-8-18(11-13)10-12-5-6-14(16)15(17)9-12/h5-6,9,13H,3-4,7-8,10-11,17H2,1-2H3.
What are the key properties of 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine?
1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine has a molecular weight of 326.28 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine is sourced from PubChem (CID 115557189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).