N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine

C14H21FN2 — CID 43280276

IUPACN-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C14H21FN2/c1-11(2)16-10-12-5-6-14(13(15)9-12)17-7-3-4-8-17/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyCNSABLXNYJRRIC-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.92
Rot. Bonds4

About N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine

N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine (PubChem CID 43280276) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
PubChem CID43280276
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC NameN-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
SMILESCC(C)NCc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C14H21FN2/c1-11(2)16-10-12-5-6-14(13(15)9-12)17-7-3-4-8-17/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3
InChIKeyCNSABLXNYJRRIC-UHFFFAOYSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

[1-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-3-yl]methanol
CID 112626609
1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine
CID 146275660
N-[(3-propan-2-yloxy-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine
CID 84750292
1-(3-fluoro-4-piperidin-1-ylphenyl)propan-2-ol
CID 117347394
N-[[3-(azepan-1-yl)-4-fluorophenyl]methyl]butan-2-amine
CID 84753227
N-[[3-(4-ethylpiperazin-1-yl)-4-fluorophenyl]methyl]propan-2-amine
CID 84753440
N-[[4-(2,3-dihydroindol-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 43281003
N-[[4-(2-ethylpyrrolidin-1-yl)-3-fluorophenyl]methyl]propan-2-amine
CID 54885787
N-[[3-fluoro-4-(2-propylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 83045538
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536
N-[[3-fluoro-4-(3-methylmorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 43542420
(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 29038709

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine (CID 43280276) is N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine is CC(C)NCc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine?
The InChIKey is CNSABLXNYJRRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-11(2)16-10-12-5-6-14(13(15)9-12)17-7-3-4-8-17/h5-6,9,11,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine?
N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine has a molecular weight of 236.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 43280276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).