N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine

C17H23FN2 — CID 79604325

IUPACN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESCCn1c(C)cc(CNCCc2ccccc2F)c1C
InChIInChI=1S/C17H23FN2/c1-4-20-13(2)11-16(14(20)3)12-19-10-9-15-7-5-6-8-17(15)18/h5-8,11,19H,4,9-10,12H2,1-3H3
InChIKeyVHUXALMXYQZRFF-UHFFFAOYSA-N
MW274.38 g/mol
LogP3.60
Rot. Bonds6

About N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine (PubChem CID 79604325) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine
PubChem CID79604325
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine
SMILESCCn1c(C)cc(CNCCc2ccccc2F)c1C
InChIInChI=1S/C17H23FN2/c1-4-20-13(2)11-16(14(20)3)12-19-10-9-15-7-5-6-8-17(15)18/h5-8,11,19H,4,9-10,12H2,1-3H3
InChIKeyVHUXALMXYQZRFF-UHFFFAOYSA-N
XLogP3.60
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]methyl]phenol
CID 114331585
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 79604988
4-[2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]ethyl]phenol
CID 79605084
2-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 17294165
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005201
2-(5-bromothiophen-2-yl)-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethanamine
CID 106044016
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]but-3-yn-1-amine
CID 79604938
N',N'-diethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]ethane-1,2-diamine
CID 79605149
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 79605019
ethane;N-ethyl-2-(2-fluorophenyl)ethanamine
CID 155737119
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 79604843
2-(2-fluorophenyl)-N-[(5-methyl-1H-imidazol-4-yl)methyl]ethanamine
CID 62748309

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine (CID 79604325) is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The canonical SMILES for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine is CCn1c(C)cc(CNCCc2ccccc2F)c1C.
What is the InChIKey of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine?
The InChIKey is VHUXALMXYQZRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-4-20-13(2)11-16(14(20)3)12-19-10-9-15-7-5-6-8-17(15)18/h5-8,11,19H,4,9-10,12H2,1-3H3.
What are the key properties of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine?
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine has a molecular weight of 274.38 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-fluorophenyl)ethanamine is sourced from PubChem (CID 79604325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).