[5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine

C17H27FN2O2 — CID 117495429

IUPAC[5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(C2CC(CN)CN2C)cc(C(C)(C)F)c1OC
InChIInChI=1S/C17H27FN2O2/c1-17(2,18)13-7-12(8-15(21-4)16(13)22-5)14-6-11(9-19)10-20(14)3/h7-8,11,14H,6,9-10,19H2,1-5H3
InChIKeyQHUMEWNRNUQZJH-UHFFFAOYSA-N
MW310.41 g/mol
LogP2.86
Rot. Bonds5

About [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine

[5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117495429) has the molecular formula C17H27FN2O2 and a molecular weight of 310.41 g/mol. Its IUPAC name is [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117495429
Molecular FormulaC17H27FN2O2
Molecular Weight310.41 g/mol
Exact Mass310.21
IUPAC Name[5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1cc(C2CC(CN)CN2C)cc(C(C)(C)F)c1OC
InChIInChI=1S/C17H27FN2O2/c1-17(2,18)13-7-12(8-15(21-4)16(13)22-5)14-6-11(9-19)10-20(14)3/h7-8,11,14H,6,9-10,19H2,1-5H3
InChIKeyQHUMEWNRNUQZJH-UHFFFAOYSA-N
XLogP2.86
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[3-(fluoromethyl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117453932
5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-3-fluoro-2-methoxybenzonitrile
CID 117412655
[5-(7-methoxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117442867
[1-methyl-5-(2,3,4-trimethoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117450281
[1-methyl-5-(2,4,5-trifluoro-3-methoxyphenyl)pyrrolidin-3-yl]methanamine
CID 117117215
[5-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117474992
[5-(3-ethyl-5-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117374568
[5-(2-fluoro-4,6-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117424729
[5-[3-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117117199
[5-(2,3-dimethoxy-6-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117415862
3-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,4-difluoro-5-methoxyphenol
CID 117433437
[5-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117481351

Frequently Asked Questions

What is the IUPAC name of [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine (CID 117495429) is [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine is COc1cc(C2CC(CN)CN2C)cc(C(C)(C)F)c1OC.
What is the InChIKey of [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is QHUMEWNRNUQZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O2/c1-17(2,18)13-7-12(8-15(21-4)16(13)22-5)14-6-11(9-19)10-20(14)3/h7-8,11,14H,6,9-10,19H2,1-5H3.
What are the key properties of [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 310.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(2-fluoropropan-2-yl)-4,5-dimethoxyphenyl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117495429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).