2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone

C13H18N3O+ — CID 11414492

IUPAC2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone
SMILESNC(NCC(=O)c1ccccc1)=[N+]1CCCC1
InChIInChI=1S/C13H17N3O/c14-13(16-8-4-5-9-16)15-10-12(17)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,14,15)/p+1
InChIKeySYUHJFQRDYOWJM-UHFFFAOYSA-O
MW232.31 g/mol
LogP0.58
Rot. Bonds3

About 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone

2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone (PubChem CID 11414492) has the molecular formula C13H18N3O+ and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone.

Molecular Properties

Compound Name2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone
PubChem CID11414492
Molecular FormulaC13H18N3O+
Molecular Weight232.31 g/mol
Exact Mass232.14
IUPAC Name2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone
SMILESNC(NCC(=O)c1ccccc1)=[N+]1CCCC1
InChIInChI=1S/C13H17N3O/c14-13(16-8-4-5-9-16)15-10-12(17)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,14,15)/p+1
InChIKeySYUHJFQRDYOWJM-UHFFFAOYSA-O
XLogP0.58
TPSA58.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone?
The IUPAC name of 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone (CID 11414492) is 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone.
What is the SMILES notation for 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone?
The canonical SMILES for 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone is NC(NCC(=O)c1ccccc1)=[N+]1CCCC1.
What is the InChIKey of 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone?
The InChIKey is SYUHJFQRDYOWJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O/c14-13(16-8-4-5-9-16)15-10-12(17)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,14,15)/p+1.
What are the key properties of 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone?
2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone has a molecular weight of 232.31 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino(pyrrolidin-1-ium-1-ylidene)methyl]amino]-1-phenylethanone is sourced from PubChem (CID 11414492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).