6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C16H23N3O2 — CID 117467670

IUPAC6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCN1CC(CN)CC1c1ccc2c(c1)NC(=O)C(C)(C)O2
InChIInChI=1S/C16H23N3O2/c1-16(2)15(20)18-12-7-11(4-5-14(12)21-16)13-6-10(8-17)9-19(13)3/h4-5,7,10,13H,6,8-9,17H2,1-3H3,(H,18,20)
InChIKeyZKHJMRWPVIRBFI-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.75
Rot. Bonds2

About 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 117467670) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
PubChem CID117467670
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
SMILESCN1CC(CN)CC1c1ccc2c(c1)NC(=O)C(C)(C)O2
InChIInChI=1S/C16H23N3O2/c1-16(2)15(20)18-12-7-11(4-5-14(12)21-16)13-6-10(8-17)9-19(13)3/h4-5,7,10,13H,6,8-9,17H2,1-3H3,(H,18,20)
InChIKeyZKHJMRWPVIRBFI-UHFFFAOYSA-N
XLogP1.75
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 117467670) is 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is CN1CC(CN)CC1c1ccc2c(c1)NC(=O)C(C)(C)O2.
What is the InChIKey of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
The InChIKey is ZKHJMRWPVIRBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(2)15(20)18-12-7-11(4-5-14(12)21-16)13-6-10(8-17)9-19(13)3/h4-5,7,10,13H,6,8-9,17H2,1-3H3,(H,18,20).
What are the key properties of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?
6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117467670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).