1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine

C13H20BrN3 — CID 81465268

IUPAC1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(c2ccc(N)cc2Br)CC1N(C)C
InChIInChI=1S/C13H20BrN3/c1-9-7-17(8-13(9)16(2)3)12-5-4-10(15)6-11(12)14/h4-6,9,13H,7-8,15H2,1-3H3
InChIKeyFDGPXQJLMRWDBG-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.42
Rot. Bonds2

About 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine

1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81465268) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81465268
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(c2ccc(N)cc2Br)CC1N(C)C
InChIInChI=1S/C13H20BrN3/c1-9-7-17(8-13(9)16(2)3)12-5-4-10(15)6-11(12)14/h4-6,9,13H,7-8,15H2,1-3H3
InChIKeyFDGPXQJLMRWDBG-UHFFFAOYSA-N
XLogP2.42
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-2-iodophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 81464187
1-[2-(1-aminoethyl)-4-bromophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 82968401
1-(2-amino-4,5-difluorophenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 112751838
3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
CID 66391697
8-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]isoquinolin-5-amine
CID 103138826
1-(2-amino-4-fluoro-5-methylphenyl)-N,N,4-trimethylpyrrolidin-3-amine
CID 103590608
1-[2-(aminomethyl)-4-chlorophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81460139
5-bromo-6-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-1H-indole-2,3-dione
CID 81452606
2-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarbothioamide
CID 107277995
1-[2-(1-aminoethyl)-4-fluorophenyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464769
6-bromo-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]quinolin-3-amine
CID 81450399
1-(4-amino-2-bromophenyl)pyrrolidin-3-ol
CID 62917357

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine (CID 81465268) is 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(c2ccc(N)cc2Br)CC1N(C)C.
What is the InChIKey of 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is FDGPXQJLMRWDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-9-7-17(8-13(9)16(2)3)12-5-4-10(15)6-11(12)14/h4-6,9,13H,7-8,15H2,1-3H3.
What are the key properties of 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine?
1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 298.23 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-bromophenyl)-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81465268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).