(1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine

C15H19FN2 — CID 81365165

IUPAC(1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCCn1ccc(CN[C@@H](C)c2cccc(F)c2)c1
InChIInChI=1S/C15H19FN2/c1-3-18-8-7-13(11-18)10-17-12(2)14-5-4-6-15(16)9-14/h4-9,11-12,17H,3,10H2,1-2H3/t12-/m0/s1
InChIKeyKEFBJPUHTQJHOC-LBPRGKRZSA-N
MW246.33 g/mol
LogP3.50
Rot. Bonds5

About (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine

(1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine (PubChem CID 81365165) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine
PubChem CID81365165
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name(1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine
SMILESCCn1ccc(CN[C@@H](C)c2cccc(F)c2)c1
InChIInChI=1S/C15H19FN2/c1-3-18-8-7-13(11-18)10-17-12(2)14-5-4-6-15(16)9-14/h4-9,11-12,17H,3,10H2,1-2H3/t12-/m0/s1
InChIKeyKEFBJPUHTQJHOC-LBPRGKRZSA-N
XLogP3.50
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363119
(1R)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81351026
(1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 81348106
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 66414353
4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline
CID 28682596
(1S)-1-(3-fluorophenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28541344
4-[[1-(3-fluorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43182676
(1S)-N-[(4-bromo-3-fluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81436844
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365762
1-(3,4-difluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66400310
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine?
The IUPAC name of (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine (CID 81365165) is (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine is CCn1ccc(CN[C@@H](C)c2cccc(F)c2)c1.
What is the InChIKey of (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine?
The InChIKey is KEFBJPUHTQJHOC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19FN2/c1-3-18-8-7-13(11-18)10-17-12(2)14-5-4-6-15(16)9-14/h4-9,11-12,17H,3,10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine?
(1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine has a molecular weight of 246.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine is sourced from PubChem (CID 81365165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).