[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone

C13H19N3O — CID 154253813

IUPAC[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
SMILESCNc1ccc(C(=O)N2CCCCC2)cc1N
InChIInChI=1S/C13H19N3O/c1-15-12-6-5-10(9-11(12)14)13(17)16-7-3-2-4-8-16/h5-6,9,15H,2-4,7-8,14H2,1H3
InChIKeyAJRIVIVVAZHTBZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.94
Rot. Bonds2

About [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone

[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone (PubChem CID 154253813) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
PubChem CID154253813
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
SMILESCNc1ccc(C(=O)N2CCCCC2)cc1N
InChIInChI=1S/C13H19N3O/c1-15-12-6-5-10(9-11(12)14)13(17)16-7-3-2-4-8-16/h5-6,9,15H,2-4,7-8,14H2,1H3
InChIKeyAJRIVIVVAZHTBZ-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.94
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

(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
[3-amino-4-(3-methylbutylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635404
[3-amino-4-(4-fluoroanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100626134
[3-amino-4-[[(2S)-pentan-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 100635678
[5-amino-2-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100637847
azocan-1-yl-[4-(methylamino)phenyl]methanone
CID 62172991
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
[3-amino-4-(4-butylanilino)phenyl]-pyrrolidin-1-ylmethanone
CID 100635993
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[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

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone (CID 154253813) is [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone is CNc1ccc(C(=O)N2CCCCC2)cc1N.
What is the InChIKey of [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone?
The InChIKey is AJRIVIVVAZHTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-15-12-6-5-10(9-11(12)14)13(17)16-7-3-2-4-8-16/h5-6,9,15H,2-4,7-8,14H2,1H3.
What are the key properties of [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone?
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone has a molecular weight of 233.31 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 154253813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).