1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride

C13H22ClN3O3 — CID 67922786

IUPAC1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride
SMILESCCN(CC)C(C)Nc1ccc([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C13H21N3O3.ClH/c1-5-15(6-2)10(3)14-12-8-7-11(16(17)18)9-13(12)19-4;/h7-10,14H,5-6H2,1-4H3;1H
InChIKeyQDWXZGYQUHZUMK-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.12
Rot. Bonds7

About 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride

1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride (PubChem CID 67922786) has the molecular formula C13H22ClN3O3 and a molecular weight of 303.79 g/mol. Its IUPAC name is 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride.

Molecular Properties

Compound Name1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride
PubChem CID67922786
Molecular FormulaC13H22ClN3O3
Molecular Weight303.79 g/mol
Exact Mass303.13
IUPAC Name1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride
SMILESCCN(CC)C(C)Nc1ccc([N+](=O)[O-])cc1OC.Cl
InChIInChI=1S/C13H21N3O3.ClH/c1-5-15(6-2)10(3)14-12-8-7-11(16(17)18)9-13(12)19-4;/h7-10,14H,5-6H2,1-4H3;1H
InChIKeyQDWXZGYQUHZUMK-UHFFFAOYSA-N
XLogP3.12
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride 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-methoxy-N-(3-methylbutyl)-4-nitroaniline
CID 43720047
2-methoxy-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 43720075
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
CID 43720078
N'-butan-2-yl-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108505403
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779
1-ethyl-3-(2-methoxy-4-nitrophenyl)urea
CID 108890439
2-methylpropyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 18877565
2-(2-methoxy-4-nitroanilino)-2-phenylacetic acid
CID 70136769
2-(ethylamino)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 60641116
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071

Frequently Asked Questions

What is the IUPAC name of 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride?
The IUPAC name of 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride (CID 67922786) is 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride.
What is the SMILES notation for 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride?
The canonical SMILES for 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride is CCN(CC)C(C)Nc1ccc([N+](=O)[O-])cc1OC.Cl.
What is the InChIKey of 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride?
The InChIKey is QDWXZGYQUHZUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3.ClH/c1-5-15(6-2)10(3)14-12-8-7-11(16(17)18)9-13(12)19-4;/h7-10,14H,5-6H2,1-4H3;1H.
What are the key properties of 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride?
1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride is sourced from PubChem (CID 67922786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).