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

C18H21N3O — CID 100640718

IUPAC[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(NCc2ccccc2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H21N3O/c19-15-8-9-17(20-13-14-6-2-1-3-7-14)16(12-15)18(22)21-10-4-5-11-21/h1-3,6-9,12,20H,4-5,10-11,13,19H2
InChIKeyBEXYZJNNBJKGCU-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.12
Rot. Bonds4

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

[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100640718) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is [5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100640718
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(NCc2ccccc2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H21N3O/c19-15-8-9-17(20-13-14-6-2-1-3-7-14)16(12-15)18(22)21-10-4-5-11-21/h1-3,6-9,12,20H,4-5,10-11,13,19H2
InChIKeyBEXYZJNNBJKGCU-UHFFFAOYSA-N
XLogP3.12
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-2-(2-methylpropylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100638822
[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100637847
[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100644540
[5-amino-2-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133167182
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100645780
[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100643229
[6-(benzylamino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111903
2-[2-(pyrrolidine-1-carbonyl)anilino]acetic acid
CID 50969463
[5-amino-2-(hydroxymethyl)phenyl]-piperidin-1-ylmethanone
CID 102538189
(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone (CID 100640718) is [5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone is Nc1ccc(NCc2ccccc2)c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is BEXYZJNNBJKGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c19-15-8-9-17(20-13-14-6-2-1-3-7-14)16(12-15)18(22)21-10-4-5-11-21/h1-3,6-9,12,20H,4-5,10-11,13,19H2.
What are the key properties of [5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone?
[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 295.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100640718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).