1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine

C15H22FN3O — CID 114839118

IUPAC1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine
SMILESCOc1cc(NC2(CN)CCN3CCCC32)ccc1F
InChIInChI=1S/C15H22FN3O/c1-20-13-9-11(4-5-12(13)16)18-15(10-17)6-8-19-7-2-3-14(15)19/h4-5,9,14,18H,2-3,6-8,10,17H2,1H3
InChIKeyJWCOCEMMXBKIPK-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.81
Rot. Bonds4

About 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine

1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine (PubChem CID 114839118) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine
PubChem CID114839118
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC Name1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine
SMILESCOc1cc(NC2(CN)CCN3CCCC32)ccc1F
InChIInChI=1S/C15H22FN3O/c1-20-13-9-11(4-5-12(13)16)18-15(10-17)6-8-19-7-2-3-14(15)19/h4-5,9,14,18H,2-3,6-8,10,17H2,1H3
InChIKeyJWCOCEMMXBKIPK-UHFFFAOYSA-N
XLogP1.81
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine?
The IUPAC name of 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine (CID 114839118) is 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine is COc1cc(NC2(CN)CCN3CCCC32)ccc1F.
What is the InChIKey of 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine?
The InChIKey is JWCOCEMMXBKIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-20-13-9-11(4-5-12(13)16)18-15(10-17)6-8-19-7-2-3-14(15)19/h4-5,9,14,18H,2-3,6-8,10,17H2,1H3.
What are the key properties of 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine?
1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine has a molecular weight of 279.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-2,3,5,6,7,8-hexahydropyrrolizin-1-amine is sourced from PubChem (CID 114839118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).