[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone

C16H23N3O2 — CID 133167182

IUPAC[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(NCC2CCCO2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C16H23N3O2/c17-12-5-6-15(18-11-13-4-3-9-21-13)14(10-12)16(20)19-7-1-2-8-19/h5-6,10,13,18H,1-4,7-9,11,17H2
InChIKeyOFSRJVHLJZZFOX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.10
Rot. Bonds4

About [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone

[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133167182) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID133167182
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(NCC2CCCO2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C16H23N3O2/c17-12-5-6-15(18-11-13-4-3-9-21-13)14(10-12)16(20)19-7-1-2-8-19/h5-6,10,13,18H,1-4,7-9,11,17H2
InChIKeyOFSRJVHLJZZFOX-UHFFFAOYSA-N
XLogP2.10
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133164871
[3-amino-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100623135
5-amino-N-methyl-2-[[(2R)-oxolan-2-yl]methylamino]benzamide
CID 100641777
5-amino-2-[[(2R)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 100641884
[5-amino-2-(2-methylpropylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100638822
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100637847
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100643229
5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169357000
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone (CID 133167182) is [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone is Nc1ccc(NCC2CCCO2)c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is OFSRJVHLJZZFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-12-5-6-15(18-11-13-4-3-9-21-13)14(10-12)16(20)19-7-1-2-8-19/h5-6,10,13,18H,1-4,7-9,11,17H2.
What are the key properties of [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone?
[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 289.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133167182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).