5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one

C14H19N3O2 — CID 117407683

IUPAC5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one
SMILESCN1CC(CN)CC1c1cccc2c1NC(=O)CO2
InChIInChI=1S/C14H19N3O2/c1-17-7-9(6-15)5-11(17)10-3-2-4-12-14(10)16-13(18)8-19-12/h2-4,9,11H,5-8,15H2,1H3,(H,16,18)
InChIKeyIRMFTVZFRNKMDJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.97
Rot. Bonds2

About 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one

5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 117407683) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one
PubChem CID117407683
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one
SMILESCN1CC(CN)CC1c1cccc2c1NC(=O)CO2
InChIInChI=1S/C14H19N3O2/c1-17-7-9(6-15)5-11(17)10-3-2-4-12-14(10)16-13(18)8-19-12/h2-4,9,11H,5-8,15H2,1H3,(H,16,18)
InChIKeyIRMFTVZFRNKMDJ-UHFFFAOYSA-N
XLogP0.97
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one (CID 117407683) is 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one is CN1CC(CN)CC1c1cccc2c1NC(=O)CO2.
What is the InChIKey of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IRMFTVZFRNKMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-17-7-9(6-15)5-11(17)10-3-2-4-12-14(10)16-13(18)8-19-12/h2-4,9,11H,5-8,15H2,1H3,(H,16,18).
What are the key properties of 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one?
5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117407683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).