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

C14H20BrFN2 — CID 54927743

IUPAC1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
SMILESCC(NCC1CCN(C)C1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-10(12-3-4-14(16)13(15)7-12)17-8-11-5-6-18(2)9-11/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3
InChIKeyLACPVHKEPJDBDJ-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.19
Rot. Bonds4

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

1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine (PubChem CID 54927743) 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-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
PubChem CID54927743
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
SMILESCC(NCC1CCN(C)C1)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-10(12-3-4-14(16)13(15)7-12)17-8-11-5-6-18(2)9-11/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3
InChIKeyLACPVHKEPJDBDJ-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]ethanamine
CID 61013264
1-(3-bromo-4-fluorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 43775644
1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-2-yl)methyl]ethanamine
CID 113260519
1-(4-fluoro-3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 82993850
1-(3-bromo-4-fluorophenyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]ethanamine
CID 43764811
1-(3,4-difluorophenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207729
1-(3-bromo-4-fluorophenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80600440
(1S)-1-(3-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 81365320
N-[(1-methylpyrrolidin-3-yl)methyl]-1-(4-propylphenyl)ethanamine
CID 60856073
1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 107354247
1-(3-bromo-4-methoxyphenyl)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]ethanamine
CID 61207365
1-[4-methoxy-3-(methoxymethyl)phenyl]-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 60855240

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine (CID 54927743) is 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine is CC(NCC1CCN(C)C1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine?
The InChIKey is LACPVHKEPJDBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-10(12-3-4-14(16)13(15)7-12)17-8-11-5-6-18(2)9-11/h3-4,7,10-11,17H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine?
1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine has a molecular weight of 315.23 g/mol, XLogP of 3.19, 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-3-yl)methyl]ethanamine is sourced from PubChem (CID 54927743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).