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

C15H23FN2O — CID 55081581

IUPACN-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCOc1ccc(N2CCC(CNC(C)C)C2)cc1F
InChIInChI=1S/C15H23FN2O/c1-11(2)17-9-12-6-7-18(10-12)13-4-5-15(19-3)14(16)8-13/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3
InChIKeyIXQKIGPLMNTIQC-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.66
Rot. Bonds5

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

N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine (PubChem CID 55081581) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
PubChem CID55081581
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC NameN-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
SMILESCOc1ccc(N2CCC(CNC(C)C)C2)cc1F
InChIInChI=1S/C15H23FN2O/c1-11(2)17-9-12-6-7-18(10-12)13-4-5-15(19-3)14(16)8-13/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3
InChIKeyIXQKIGPLMNTIQC-UHFFFAOYSA-N
XLogP2.66
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(4-bromo-3-fluorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 65436566
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
N-[[1-[3-(methoxymethyl)phenyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62512611
N-[[1-(6-bromonaphthalen-2-yl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 81266805
N-[[1-(4-methoxy-3-methylphenyl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 62512616
N-[[1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 62513041
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 60857448
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 51126349
N-[[1-(4-chloro-2-methoxy-5-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62512560
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133360267
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine
CID 97158257
(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
CID 67332275

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine (CID 55081581) is N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine is COc1ccc(N2CCC(CNC(C)C)C2)cc1F.
What is the InChIKey of N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
The InChIKey is IXQKIGPLMNTIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-11(2)17-9-12-6-7-18(10-12)13-4-5-15(19-3)14(16)8-13/h4-5,8,11-12,17H,6-7,9-10H2,1-3H3.
What are the key properties of N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine?
N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine has a molecular weight of 266.36 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 55081581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).