2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol

C12H19N3O3 — CID 78914202

IUPAC2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
SMILESCN(C)CCNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O3/c1-14(2)8-7-13-9-12(16)10-3-5-11(6-4-10)15(17)18/h3-6,12-13,16H,7-9H2,1-2H3
InChIKeyNCHFYELVFKCUDS-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.78
Rot. Bonds7

About 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol

2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol (PubChem CID 78914202) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
PubChem CID78914202
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol
SMILESCN(C)CCNCC(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H19N3O3/c1-14(2)8-7-13-9-12(16)10-3-5-11(6-4-10)15(17)18/h3-6,12-13,16H,7-9H2,1-2H3
InChIKeyNCHFYELVFKCUDS-UHFFFAOYSA-N
XLogP0.78
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 113220606
2-(2,2-difluoroethylamino)-1-(4-nitrophenyl)ethanol
CID 115406788
(2R)-3-[[(2R)-2-hydroxy-2-(4-nitrophenyl)ethyl]amino]propane-1,2-diol
CID 97170776
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
1-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]-2-methylbutan-2-ol
CID 115345025
2-[2-(2-methylpyrazol-3-yl)ethylamino]-1-(4-nitrophenyl)ethanol
CID 103005955
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
1-cyclopropyl-2-[[2-hydroxy-2-(4-nitrophenyl)ethyl]amino]ethanol
CID 115344990
2-(2-but-3-enoxyethylamino)-1-(4-nitrophenyl)ethanol
CID 106401324
2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
CID 115338787
2-[(5-bromothiophen-2-yl)methylamino]-1-(4-nitrophenyl)ethanol
CID 78953766

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol (CID 78914202) is 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol is CN(C)CCNCC(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol?
The InChIKey is NCHFYELVFKCUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-14(2)8-7-13-9-12(16)10-3-5-11(6-4-10)15(17)18/h3-6,12-13,16H,7-9H2,1-2H3.
What are the key properties of 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol?
2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol has a molecular weight of 253.30 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-1-(4-nitrophenyl)ethanol is sourced from PubChem (CID 78914202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).