2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone

C13H19N3O3 — CID 63700749

IUPAC2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
SMILESCN(C)CCN(C)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-14(2)8-9-15(3)10-13(17)11-4-6-12(7-5-11)16(18)19/h4-7H,8-10H2,1-3H3
InChIKeyJGGYMVLAGCNMDZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.27
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone

2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone (PubChem CID 63700749) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
PubChem CID63700749
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone
SMILESCN(C)CCN(C)CC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H19N3O3/c1-14(2)8-9-15(3)10-13(17)11-4-6-12(7-5-11)16(18)19/h4-7H,8-10H2,1-3H3
InChIKeyJGGYMVLAGCNMDZ-UHFFFAOYSA-N
XLogP1.27
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
N-methyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
CID 106916511
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021
N,2-dimethyl-3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanamide
CID 106916615
2-[methyl(oxolan-3-yl)amino]-1-(4-nitrophenyl)ethanone
CID 82742955
3-[ethyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanenitrile
CID 62037455
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid
CID 118140910
1-[methyl-[2-(4-nitrophenyl)ethyl]amino]propan-2-one
CID 90972444
1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanone
CID 82101560
[2-(4-nitrophenyl)-2-oxoethyl]carbamic acid
CID 151942284
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone (CID 63700749) is 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone is CN(C)CCN(C)CC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone?
The InChIKey is JGGYMVLAGCNMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-14(2)8-9-15(3)10-13(17)11-4-6-12(7-5-11)16(18)19/h4-7H,8-10H2,1-3H3.
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone?
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone has a molecular weight of 265.31 g/mol, XLogP of 1.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 63700749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).