1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine

C14H20BrFN2 — CID 113260519

IUPAC1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCN1C)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-10(11-5-6-14(16)13(15)8-11)17-9-12-4-3-7-18(12)2/h5-6,8,10,12,17H,3-4,7,9H2,1-2H3
InChIKeySXIZMVMNZRYGIR-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.33
Rot. Bonds4

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

1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine (PubChem CID 113260519) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
PubChem CID113260519
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
SMILESCC(NCC1CCCN1C)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-10(11-5-6-14(16)13(15)8-11)17-9-12-4-3-7-18(12)2/h5-6,8,10,12,17H,3-4,7,9H2,1-2H3
InChIKeySXIZMVMNZRYGIR-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]ethanamine
CID 43764811
1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 54927743
1-(3-bromo-4-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 43775644
1-(3-chlorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 113260530
1-(3-bromo-4-fluorophenyl)-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 61013264
1-(3-methoxyphenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103729491
(1S)-1-(3-bromophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81381366
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 103778943
1-(4-bromo-2-fluorophenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 82963875
(1R)-1-(4-methylphenyl)-N-[(1-methylpiperidin-2-yl)methyl]ethanamine
CID 81349160
1-(3-bromo-4-fluorophenyl)-N-[(1-methylcyclopropyl)methyl]ethanamine
CID 103902896

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine (CID 113260519) is 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine is CC(NCC1CCCN1C)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine?
The InChIKey is SXIZMVMNZRYGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-10(11-5-6-14(16)13(15)8-11)17-9-12-4-3-7-18(12)2/h5-6,8,10,12,17H,3-4,7,9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine?
1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine has a molecular weight of 315.23 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine is sourced from PubChem (CID 113260519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).