[1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine

C14H20BrFN2 — CID 82970404

IUPAC[1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1C(C)c1ccc(Br)cc1F
InChIInChI=1S/C14H20BrFN2/c1-9-5-11(7-17)8-18(9)10(2)13-4-3-12(15)6-14(13)16/h3-4,6,9-11H,5,7-8,17H2,1-2H3
InChIKeyWXEOFLRMXJWGNS-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.32
Rot. Bonds3

About [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine

[1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine (PubChem CID 82970404) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine
PubChem CID82970404
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name[1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine
SMILESCC1CC(CN)CN1C(C)c1ccc(Br)cc1F
InChIInChI=1S/C14H20BrFN2/c1-9-5-11(7-17)8-18(9)10(2)13-4-3-12(15)6-14(13)16/h3-4,6,9-11H,5,7-8,17H2,1-2H3
InChIKeyWXEOFLRMXJWGNS-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidin-4-amine
CID 82970842
[1-[1-(3-chloro-4-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine
CID 113320017
1-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 106745400
[1-[1-(5-fluoro-3-pyridinyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine
CID 114080651
3-(4-bromo-2-fluorophenyl)butan-1-amine
CID 117367048
1-[1-(4-bromo-2-fluorophenyl)ethyl]azetidine-3-carboxylic acid
CID 82973600
[1-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylpiperidin-3-yl]methanamine
CID 114959902
1-[1-[1-(4-bromo-2-fluorophenyl)ethyl]piperidin-3-yl]ethanamine
CID 82970687
2-(4-bromo-2-fluorophenyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanamine
CID 79927936
[1-[1-(4-bromo-2-chlorophenyl)ethyl]-4-methylpiperazin-2-yl]methanamine
CID 82778837
1-(4-bromo-2-fluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 82963551
4-bromo-2-fluoro-1-propan-2-ylbenzene
CID 21051092

Frequently Asked Questions

What is the IUPAC name of [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine (CID 82970404) is [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine is CC1CC(CN)CN1C(C)c1ccc(Br)cc1F.
What is the InChIKey of [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine?
The InChIKey is WXEOFLRMXJWGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-9-5-11(7-17)8-18(9)10(2)13-4-3-12(15)6-14(13)16/h3-4,6,9-11H,5,7-8,17H2,1-2H3.
What are the key properties of [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine?
[1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine has a molecular weight of 315.23 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(4-bromo-2-fluorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 82970404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).