benzene-1,2,3-triamine;pentan-3-one

C11H19N3O — CID 174675662

IUPACbenzene-1,2,3-triamine;pentan-3-one
SMILESCCC(=O)CC.Nc1cccc(N)c1N
InChIInChI=1S/C6H9N3.C5H10O/c7-4-2-1-3-5(8)6(4)9;1-3-5(6)4-2/h1-3H,7-9H2;3-4H2,1-2H3
InChIKeyFTWUWFNKCNQXCA-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.81
Rot. Bonds2

About benzene-1,2,3-triamine;pentan-3-one

benzene-1,2,3-triamine;pentan-3-one (PubChem CID 174675662) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is benzene-1,2,3-triamine;pentan-3-one.

Molecular Properties

Compound Namebenzene-1,2,3-triamine;pentan-3-one
PubChem CID174675662
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Namebenzene-1,2,3-triamine;pentan-3-one
SMILESCCC(=O)CC.Nc1cccc(N)c1N
InChIInChI=1S/C6H9N3.C5H10O/c7-4-2-1-3-5(8)6(4)9;1-3-5(6)4-2/h1-3H,7-9H2;3-4H2,1-2H3
InChIKeyFTWUWFNKCNQXCA-UHFFFAOYSA-N
XLogP1.81
TPSA95.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-diaminophenyl)propan-1-one
CID 14773132
1-(2-aminoanilino)butan-2-one
CID 58535074
benzene-1,2-diamine;propanoic acid
CID 158630762
benzene;pentan-3-one
CID 67378865
1-(2-amino-6-fluorophenyl)propan-1-one
CID 14773127
(2-amino-6-fluorophenyl) propanoate
CID 70075863
2,3-diaminobenzohydrazide
CID 54556928
1-(2,3-diaminophenyl)octadecan-1-one
CID 68839218
methyl 2-amino-3-propanoylbenzoate
CID 134648415
hydrogen peroxide;pentan-3-one
CID 18361632
2-aminobenzoic acid;propanoic acid
CID 67067565
3-methylphenol;pentan-3-one
CID 174814011

Frequently Asked Questions

What is the IUPAC name of benzene-1,2,3-triamine;pentan-3-one?
The IUPAC name of benzene-1,2,3-triamine;pentan-3-one (CID 174675662) is benzene-1,2,3-triamine;pentan-3-one.
What is the SMILES notation for benzene-1,2,3-triamine;pentan-3-one?
The canonical SMILES for benzene-1,2,3-triamine;pentan-3-one is CCC(=O)CC.Nc1cccc(N)c1N.
What is the InChIKey of benzene-1,2,3-triamine;pentan-3-one?
The InChIKey is FTWUWFNKCNQXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3.C5H10O/c7-4-2-1-3-5(8)6(4)9;1-3-5(6)4-2/h1-3H,7-9H2;3-4H2,1-2H3.
What are the key properties of benzene-1,2,3-triamine;pentan-3-one?
benzene-1,2,3-triamine;pentan-3-one has a molecular weight of 209.29 g/mol, XLogP of 1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,3-triamine;pentan-3-one is sourced from PubChem (CID 174675662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).