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

C12H17N3O — CID 100637847

IUPAC[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCNc1ccc(N)cc1C(=O)N1CCCC1
InChIInChI=1S/C12H17N3O/c1-14-11-5-4-9(13)8-10(11)12(16)15-6-2-3-7-15/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyWKKHDMURCSIEPW-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.55
Rot. Bonds2

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

[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100637847) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is [5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100637847
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
SMILESCNc1ccc(N)cc1C(=O)N1CCCC1
InChIInChI=1S/C12H17N3O/c1-14-11-5-4-9(13)8-10(11)12(16)15-6-2-3-7-15/h4-5,8,14H,2-3,6-7,13H2,1H3
InChIKeyWKKHDMURCSIEPW-UHFFFAOYSA-N
XLogP1.55
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.55
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
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
[5-amino-2-(2,4-dimethylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100643229
5-amino-2-(methylamino)benzoic acid
CID 19006283
[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100640718
(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
[5-amino-2-(3-methoxyanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100648504
[5-amino-2-(3-bromoanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100645780
[5-amino-2-(naphthalen-1-ylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100644540
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
[5-amino-2-(dimethylamino)phenyl]-piperidin-1-ylmethanone
CID 61091481
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone (CID 100637847) is [5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone is CNc1ccc(N)cc1C(=O)N1CCCC1.
What is the InChIKey of [5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is WKKHDMURCSIEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-14-11-5-4-9(13)8-10(11)12(16)15-6-2-3-7-15/h4-5,8,14H,2-3,6-7,13H2,1H3.
What are the key properties of [5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone?
[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 219.29 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100637847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).