1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one

C13H20N2O — CID 21339507

IUPAC1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one
SMILESCC(=O)CNCCNCc1ccc(C)cc1
InChIInChI=1S/C13H20N2O/c1-11-3-5-13(6-4-11)10-15-8-7-14-9-12(2)16/h3-6,14-15H,7-10H2,1-2H3
InChIKeyXKKALFMICKWBLF-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.26
Rot. Bonds7

About 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one

1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one (PubChem CID 21339507) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one.

Molecular Properties

Compound Name1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one
PubChem CID21339507
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one
SMILESCC(=O)CNCCNCc1ccc(C)cc1
InChIInChI=1S/C13H20N2O/c1-11-3-5-13(6-4-11)10-15-8-7-14-9-12(2)16/h3-6,14-15H,7-10H2,1-2H3
InChIKeyXKKALFMICKWBLF-UHFFFAOYSA-N
XLogP1.26
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylphenyl)-2-[(4-methylphenyl)methylamino]ethanone
CID 82101223
N-[(4-methylphenyl)methyl]ethanamine
CID 4716476
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
2-[(4-methylphenyl)methylamino]ethanethiol
CID 14306202
N-[2-[(4-iodophenyl)methylamino]ethyl]-4-methylbenzamide
CID 65476353
3-[(4-methylphenyl)methylamino]propane-1-sulfonic acid
CID 11976877
1-(4-methylphenyl)-N-[[4-(4-methylphenyl)phenyl]methyl]methanamine
CID 171059943
2-methyl-4-[(4-methylphenyl)methylamino]butan-2-ol
CID 79360596
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
N-benzyl-3-[(4-methylphenyl)methylamino]propanamide
CID 109018747
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylamino]acetamide
CID 108997079
N,N'-bis[(4-methylphenyl)methyl]oxamide
CID 3116969

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one?
The IUPAC name of 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one (CID 21339507) is 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one.
What is the SMILES notation for 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one?
The canonical SMILES for 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one is CC(=O)CNCCNCc1ccc(C)cc1.
What is the InChIKey of 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one?
The InChIKey is XKKALFMICKWBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11-3-5-13(6-4-11)10-15-8-7-14-9-12(2)16/h3-6,14-15H,7-10H2,1-2H3.
What are the key properties of 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one?
1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one has a molecular weight of 220.32 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methylphenyl)methylamino]ethylamino]propan-2-one is sourced from PubChem (CID 21339507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).