1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine

C15H23BrFN3 — CID 81437678

IUPAC1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
SMILESCN1CCC(CN(C)C(CN)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C15H23BrFN3/c1-19-6-5-11(9-19)10-20(2)15(8-18)12-3-4-13(16)14(17)7-12/h3-4,7,11,15H,5-6,8-10,18H2,1-2H3
InChIKeyFSHNIYIBALFJAP-UHFFFAOYSA-N
MW344.27 g/mol
LogP2.47
Rot. Bonds5

About 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine

1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine (PubChem CID 81437678) has the molecular formula C15H23BrFN3 and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
PubChem CID81437678
Molecular FormulaC15H23BrFN3
Molecular Weight344.27 g/mol
Exact Mass343.11
IUPAC Name1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
SMILESCN1CCC(CN(C)C(CN)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C15H23BrFN3/c1-19-6-5-11(9-19)10-20(2)15(8-18)12-3-4-13(16)14(17)7-12/h3-4,7,11,15H,5-6,8-10,18H2,1-2H3
InChIKeyFSHNIYIBALFJAP-UHFFFAOYSA-N
XLogP2.47
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63275539
1-(4-methoxy-3-methylphenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63275627
1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 55250020
1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine
CID 62860214
N-(cyclobutylmethyl)-1-(3,4-dibromophenyl)-N-methylethane-1,2-diamine
CID 114077367
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]-1-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 63275722
4-[(1S)-1-aminoethyl]-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 78936852
1-(2,5-difluorophenyl)-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]ethane-1,2-diamine
CID 63232937
1-(2,5-dimethylthiophen-3-yl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63276066
2-(4-bromo-3-fluorophenyl)-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]ethanamine
CID 81436524
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 60985647
1-(4-bromo-3-fluorophenyl)-N-[(4-bromothiophen-2-yl)methyl]-N-methylethane-1,2-diamine
CID 81436423

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine (CID 81437678) is 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine is CN1CCC(CN(C)C(CN)c2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine?
The InChIKey is FSHNIYIBALFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3/c1-19-6-5-11(9-19)10-20(2)15(8-18)12-3-4-13(16)14(17)7-12/h3-4,7,11,15H,5-6,8-10,18H2,1-2H3.
What are the key properties of 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine?
1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine has a molecular weight of 344.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 81437678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).