N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline

C13H21N3O4 — CID 104705433

IUPACN-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCCOCCN(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O4/c1-15(2)7-9-20-8-6-14-12-5-4-11(19-3)10-13(12)16(17)18/h4-5,10,14H,6-9H2,1-3H3
InChIKeyHZXJQVKJVMWPLR-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.59
Rot. Bonds9

About N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline

N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline (PubChem CID 104705433) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
PubChem CID104705433
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC NameN-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCCOCCN(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O4/c1-15(2)7-9-20-8-6-14-12-5-4-11(19-3)10-13(12)16(17)18/h4-5,10,14H,6-9H2,1-3H3
InChIKeyHZXJQVKJVMWPLR-UHFFFAOYSA-N
XLogP1.59
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline
CID 115569626
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
1-N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxybenzene-1,2-diamine
CID 114126972
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
5-methoxy-N-[2-(2-methoxyethoxy)ethyl]-2-nitroaniline
CID 79034025
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 104705424
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline?
The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline (CID 104705433) is N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline?
The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline is COc1ccc(NCCOCCN(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline?
The InChIKey is HZXJQVKJVMWPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-15(2)7-9-20-8-6-14-12-5-4-11(19-3)10-13(12)16(17)18/h4-5,10,14H,6-9H2,1-3H3.
What are the key properties of N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline?
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline has a molecular weight of 283.33 g/mol, XLogP of 1.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline is sourced from PubChem (CID 104705433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).