(1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine

C16H21FN2 — CID 81348106

IUPAC(1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
SMILESCCCn1ccc(CN[C@@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C16H21FN2/c1-3-9-19-10-8-14(12-19)11-18-13(2)15-4-6-16(17)7-5-15/h4-8,10,12-13,18H,3,9,11H2,1-2H3/t13-/m0/s1
InChIKeyIQABHPCYHWMOLV-ZDUSSCGKSA-N
MW260.36 g/mol
LogP3.89
Rot. Bonds6

About (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine

(1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine (PubChem CID 81348106) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
PubChem CID81348106
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name(1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
SMILESCCCn1ccc(CN[C@@H](C)c2ccc(F)cc2)c1
InChIInChI=1S/C16H21FN2/c1-3-9-19-10-8-14(12-19)11-18-13(2)15-4-6-16(17)7-5-15/h4-8,10,12-13,18H,3,9,11H2,1-2H3/t13-/m0/s1
InChIKeyIQABHPCYHWMOLV-ZDUSSCGKSA-N
XLogP3.89
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81351026
1-(3,4-difluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66400310
1-(4-fluorophenyl)-N-[(1-methylpyrrol-3-yl)methyl]ethanamine
CID 66399983
1-(5-fluoro-2-methoxyphenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66415533
(1S)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365165
1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66413949
N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 66414353
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 43078764
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 96938323
(1R)-N-[(1-propylpyrrol-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401978
1-(2,5-dimethylthiophen-3-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66415731
2-methyl-N-[(1-propylpyrrol-3-yl)methyl]butan-1-amine
CID 66416750

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine (CID 81348106) is (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine is CCCn1ccc(CN[C@@H](C)c2ccc(F)cc2)c1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
The InChIKey is IQABHPCYHWMOLV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21FN2/c1-3-9-19-10-8-14(12-19)11-18-13(2)15-4-6-16(17)7-5-15/h4-8,10,12-13,18H,3,9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
(1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine has a molecular weight of 260.36 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine is sourced from PubChem (CID 81348106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).