1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol

C13H21N3O5 — CID 104594213

IUPAC1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
SMILESCOc1cc(NCCNCC(C)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H21N3O5/c1-9(17)8-14-4-5-15-10-6-12(20-2)13(21-3)7-11(10)16(18)19/h6-7,9,14-15,17H,4-5,8H2,1-3H3
InChIKeyAZHRSEPIGHMTSX-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.99
Rot. Bonds9

About 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol

1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol (PubChem CID 104594213) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
PubChem CID104594213
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol
SMILESCOc1cc(NCCNCC(C)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H21N3O5/c1-9(17)8-14-4-5-15-10-6-12(20-2)13(21-3)7-11(10)16(18)19/h6-7,9,14-15,17H,4-5,8H2,1-3H3
InChIKeyAZHRSEPIGHMTSX-UHFFFAOYSA-N
XLogP0.99
TPSA105.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(5-methoxy-2-nitroanilino)ethylamino]propan-2-ol
CID 104594309
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
2-(4,5-dimethoxy-2-nitroanilino)ethylurea
CID 83113274
6-[2-(2-hydroxypropylamino)ethylamino]-5-nitro-1,3-dihydroindol-2-one
CID 104594187
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
4-(4,5-dimethoxy-2-nitroanilino)butanamide
CID 83008392
1-[2-(5-chloro-2-methyl-4-nitroanilino)ethylamino]propan-2-ol
CID 104594409
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395
4,5-dimethoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809312
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
4,5-dimethoxy-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 83005504

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol?
The IUPAC name of 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol (CID 104594213) is 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol.
What is the SMILES notation for 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol?
The canonical SMILES for 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol is COc1cc(NCCNCC(C)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol?
The InChIKey is AZHRSEPIGHMTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-9(17)8-14-4-5-15-10-6-12(20-2)13(21-3)7-11(10)16(18)19/h6-7,9,14-15,17H,4-5,8H2,1-3H3.
What are the key properties of 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol?
1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol has a molecular weight of 299.33 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethoxy-2-nitroanilino)ethylamino]propan-2-ol is sourced from PubChem (CID 104594213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).