2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol

C12H19N3O3 — CID 104557063

IUPAC2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
SMILESCCNc1cccc(N(C)C(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-4-13-10-6-5-7-11(12(10)15(17)18)14(3)9(2)8-16/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyRXAWOVIYMYMVMC-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.84
Rot. Bonds6

About 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol

2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol (PubChem CID 104557063) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol.

Molecular Properties

Compound Name2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
PubChem CID104557063
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
SMILESCCNc1cccc(N(C)C(C)CO)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-4-13-10-6-5-7-11(12(10)15(17)18)14(3)9(2)8-16/h5-7,9,13,16H,4,8H2,1-3H3
InChIKeyRXAWOVIYMYMVMC-UHFFFAOYSA-N
XLogP1.84
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.84
H-Bond Donors ≤ 52
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

1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine
CID 80793409
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
3-N-methyl-3-N-(4-methylpentan-2-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80788463
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol
CID 80810177
2-[N-cyclopropyl-3-(ethylamino)-2-nitroanilino]ethanol
CID 80810485
3-N-butyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80754193
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
CID 80785199
N-cyclopropyl-2-[3-(ethylamino)-N-methyl-2-nitroanilino]acetamide
CID 80789372
3-bromo-N-ethyl-2-nitroaniline
CID 119085708

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol?
The IUPAC name of 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol (CID 104557063) is 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol.
What is the SMILES notation for 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol?
The canonical SMILES for 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol is CCNc1cccc(N(C)C(C)CO)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol?
The InChIKey is RXAWOVIYMYMVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-13-10-6-5-7-11(12(10)15(17)18)14(3)9(2)8-16/h5-7,9,13,16H,4,8H2,1-3H3.
What are the key properties of 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol?
2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol is sourced from PubChem (CID 104557063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).