1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol

C12H19N3O4 — CID 104594309

IUPAC1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
SMILESCOc1ccc([N+](=O)[O-])c(NCCNCC(C)O)c1
InChIInChI=1S/C12H19N3O4/c1-9(16)8-13-5-6-14-11-7-10(19-2)3-4-12(11)15(17)18/h3-4,7,9,13-14,16H,5-6,8H2,1-2H3
InChIKeyFSPZCKALNSOWOW-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.99
Rot. Bonds8

About 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol

1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol (PubChem CID 104594309) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
PubChem CID104594309
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
SMILESCOc1ccc([N+](=O)[O-])c(NCCNCC(C)O)c1
InChIInChI=1S/C12H19N3O4/c1-9(16)8-13-5-6-14-11-7-10(19-2)3-4-12(11)15(17)18/h3-4,7,9,13-14,16H,5-6,8H2,1-2H3
InChIKeyFSPZCKALNSOWOW-UHFFFAOYSA-N
XLogP0.99
TPSA96.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594213
2-[2-(2-hydroxypropylamino)ethylamino]-4-methoxybenzonitrile
CID 104594310
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188
N-[2-(5-methoxy-2-nitroanilino)ethyl]acetamide
CID 79769955
5-(5-methoxy-2-nitroanilino)-2-methylpentanoic acid
CID 104683135
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
5-methoxy-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 79035630
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
5-methoxy-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040625
5-methoxy-N-(5-methylsulfanylpentyl)-2-nitroaniline
CID 104925560
N-(2-chloroprop-2-enyl)-5-methoxy-2-nitroaniline
CID 115657655
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol?
The IUPAC name of 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol (CID 104594309) is 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol is COc1ccc([N+](=O)[O-])c(NCCNCC(C)O)c1.
What is the InChIKey of 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol?
The InChIKey is FSPZCKALNSOWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-9(16)8-13-5-6-14-11-7-10(19-2)3-4-12(11)15(17)18/h3-4,7,9,13-14,16H,5-6,8H2,1-2H3.
What are the key properties of 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol?
1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol has a molecular weight of 269.30 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol is sourced from PubChem (CID 104594309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).