N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine

C14H17FN2 — CID 103341605

IUPACN-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)c(-c2ccc[nH]2)c1
InChIInChI=1S/C14H17FN2/c1-2-7-16-10-11-5-6-13(15)12(9-11)14-4-3-8-17-14/h3-6,8-9,16-17H,2,7,10H2,1H3
InChIKeyJRHWHKIAUIDGDW-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.32
Rot. Bonds5

About N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine

N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine (PubChem CID 103341605) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine
PubChem CID103341605
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC NameN-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(F)c(-c2ccc[nH]2)c1
InChIInChI=1S/C14H17FN2/c1-2-7-16-10-11-5-6-13(15)12(9-11)14-4-3-8-17-14/h3-6,8-9,16-17H,2,7,10H2,1H3
InChIKeyJRHWHKIAUIDGDW-UHFFFAOYSA-N
XLogP3.32
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-fluoro-3-(2,4,6-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 63425094
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
CID 171637673
CID 171637673
N-[[4-fluoro-3-(3-methylthiophen-2-yl)phenyl]methyl]propan-1-amine
CID 79991631
N-[[3-(1-ethyl-5-methylpyrazol-4-yl)-4-fluorophenyl]methyl]propan-1-amine
CID 66099118
N-[[4-fluoro-3-(2-fluorophenyl)phenyl]methyl]ethanamine
CID 62492408
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[[3-[1-(difluoromethyl)pyrazol-4-yl]-4-fluorophenyl]methyl]propan-1-amine
CID 171392311
N-[[3-fluoro-4-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447432
N-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 43275370
N-[[2-fluoro-5-(1H-pyrrol-2-yl)phenyl]methyl]ethanamine
CID 103341614
N-[[3-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206

Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine (CID 103341605) is N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(F)c(-c2ccc[nH]2)c1.
What is the InChIKey of N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine?
The InChIKey is JRHWHKIAUIDGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c1-2-7-16-10-11-5-6-13(15)12(9-11)14-4-3-8-17-14/h3-6,8-9,16-17H,2,7,10H2,1H3.
What are the key properties of N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine?
N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine has a molecular weight of 232.30 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-3-(1H-pyrrol-2-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 103341605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).