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

C13H21N3O4 — CID 80810177

IUPAC1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol
SMILESCCNc1cccc(N(C)CC(O)COC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4/c1-4-14-11-6-5-7-12(13(11)16(18)19)15(2)8-10(17)9-20-3/h5-7,10,14,17H,4,8-9H2,1-3H3
InChIKeyIPMRYVQKJRRHCQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.47
Rot. Bonds8

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

1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol (PubChem CID 80810177) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol
PubChem CID80810177
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol
SMILESCCNc1cccc(N(C)CC(O)COC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4/c1-4-14-11-6-5-7-12(13(11)16(18)19)15(2)8-10(17)9-20-3/h5-7,10,14,17H,4,8-9H2,1-3H3
InChIKeyIPMRYVQKJRRHCQ-UHFFFAOYSA-N
XLogP1.47
TPSA87.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
1-N-ethyl-3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-2-nitrobenzene-1,3-diamine
CID 80785199
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]propan-1-ol
CID 104557063
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
1-N-ethyl-3-N-(1-methoxybutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80837973
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548904
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
N-cyclopropyl-2-[3-(ethylamino)-N-methyl-2-nitroanilino]acetamide
CID 80789372
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol (CID 80810177) is 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol is CCNc1cccc(N(C)CC(O)COC)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol?
The InChIKey is IPMRYVQKJRRHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-14-11-6-5-7-12(13(11)16(18)19)15(2)8-10(17)9-20-3/h5-7,10,14,17H,4,8-9H2,1-3H3.
What are the key properties of 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol?
1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol has a molecular weight of 283.33 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)-N-methyl-2-nitroanilino]-3-methoxypropan-2-ol is sourced from PubChem (CID 80810177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).