1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone

C13H21N3O — CID 104613009

IUPAC1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone
SMILESCNCCCN(C)c1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C13H21N3O/c1-10(17)12-9-11(5-6-13(12)14)16(3)8-4-7-15-2/h5-6,9,15H,4,7-8,14H2,1-3H3
InChIKeyPZZCEZJHZRBDMM-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.52
Rot. Bonds6

About 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone

1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone (PubChem CID 104613009) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone
PubChem CID104613009
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone
SMILESCNCCCN(C)c1ccc(N)c(C(C)=O)c1
InChIInChI=1S/C13H21N3O/c1-10(17)12-9-11(5-6-13(12)14)16(3)8-4-7-15-2/h5-6,9,15H,4,7-8,14H2,1-3H3
InChIKeyPZZCEZJHZRBDMM-UHFFFAOYSA-N
XLogP1.52
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-[2,2-dimethylpropyl(methyl)amino]phenyl]ethanone
CID 113433012
1-[2-amino-5-[(4-ethylphenyl)methyl-methylamino]phenyl]ethanone
CID 104612404
2-(aminomethyl)-4-N-methyl-4-N-[6-(methylamino)hexyl]benzene-1,4-diamine
CID 174469175
4-[methyl-[3-(methylamino)propyl]amino]-2-nitrobenzoic acid
CID 113419658
1-[2-amino-5-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]phenyl]ethanone
CID 104612411
1-[2-amino-5-[4-(dimethylamino)anilino]phenyl]ethanone
CID 104612418
3-(4-amino-3-ethyl-N-methylanilino)propan-1-ol
CID 22706869
1-[2-amino-5-[(2-methoxyphenyl)methyl-methylamino]phenyl]ethanone
CID 104612473
1-[2-hydroxy-4-[5-hydroxypentyl(methyl)amino]phenyl]ethanone
CID 107200376
1-[2-amino-5-[methyl(pentan-2-yl)amino]phenyl]ethanone
CID 104612387
2-(4-acetyl-3-amino-N-methylanilino)-N-methylacetamide
CID 104528378
1-[5-[2-hydroxyethyl(methyl)amino]-2-nitrophenyl]ethanone
CID 104613534

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone (CID 104613009) is 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone is CNCCCN(C)c1ccc(N)c(C(C)=O)c1.
What is the InChIKey of 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone?
The InChIKey is PZZCEZJHZRBDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(17)12-9-11(5-6-13(12)14)16(3)8-4-7-15-2/h5-6,9,15H,4,7-8,14H2,1-3H3.
What are the key properties of 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone?
1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone has a molecular weight of 235.33 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[methyl-[3-(methylamino)propyl]amino]phenyl]ethanone is sourced from PubChem (CID 104613009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).