N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C14H20BrFN2 — CID 43199275

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2/c1-2-18-7-3-4-13(18)10-17-9-11-8-12(16)5-6-14(11)15/h5-6,8,13,17H,2-4,7,9-10H2,1H3
InChIKeyJGYRNVIRSIKKME-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.16
Rot. Bonds5

About N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 43199275) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID43199275
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2/c1-2-18-7-3-4-13(18)10-17-9-11-8-12(16)5-6-14(11)15/h5-6,8,13,17H,2-4,7,9-10H2,1H3
InChIKeyJGYRNVIRSIKKME-UHFFFAOYSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 51627868
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 115761462
4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]benzene-1,3-diol
CID 43195840
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(2-methylphenyl)methyl]methanamine
CID 51627850
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-[(2R)-1-ethylpyrrolidin-2-yl]methanamine
CID 51627828
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537691
N-[(2-chloro-5-fluorophenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 114138263
N-[(2,5-dimethylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 60657747
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]-1-[(2S)-1-ethylpyrrolidin-2-yl]methanamine
CID 29241963
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66538959
N-[(3-bromophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 17213784
N-[(4-chloro-2-methylphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 113461461

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 43199275) is N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCN1CCCC1CNCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is JGYRNVIRSIKKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-2-18-7-3-4-13(18)10-17-9-11-8-12(16)5-6-14(11)15/h5-6,8,13,17H,2-4,7,9-10H2,1H3.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 315.23 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 43199275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).