N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine

C14H23N3O4 — CID 63055852

IUPACN-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCCN(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O4/c1-16(2)7-9-21-14-5-4-12(10-13(14)17(18)19)11-15-6-8-20-3/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyVQLWQYNLBBXCEU-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.27
Rot. Bonds10

About N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine

N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine (PubChem CID 63055852) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
PubChem CID63055852
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCCN(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O4/c1-16(2)7-9-21-14-5-4-12(10-13(14)17(18)19)11-15-6-8-20-3/h4-5,10,15H,6-9,11H2,1-3H3
InChIKeyVQLWQYNLBBXCEU-UHFFFAOYSA-N
XLogP1.27
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
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'}

Analyze N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine with MolForge

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Related Compounds

N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methylpropan-2-amine
CID 63056015
2-methoxy-N-[[4-(2-methylprop-2-enoxy)-3-nitrophenyl]methyl]ethanamine
CID 63057045
N-[[4-(4-methoxybutoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 104646887
N'-(2-methoxyethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 62843985
2-[5-[(2-methoxyethylamino)methyl]-2-nitrophenoxy]ethanol
CID 63060105
N-[[4-(2-methoxyethoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058393
N-[(4-cyclopentyloxy-3-nitrophenyl)methyl]-2-methoxyethanamine
CID 63058395
N-[[4-(methoxymethoxy)-3-nitrophenyl]methyl]propan-1-amine
CID 65365601
N-[[4-(3-methoxypropoxy)-3-nitrophenyl]methyl]-2-methylpropan-1-amine
CID 63058225
2-methoxy-N-[[3-(3-methylbut-3-enoxy)-4-nitrophenyl]methyl]ethanamine
CID 114471629
N-[(3-nitro-4-propoxyphenyl)methyl]ethanamine
CID 43277766
3-[4-(ethylaminomethyl)-2-nitrophenoxy]-N,N-dimethylpropanamide
CID 60958265

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine (CID 63055852) is N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(OCCN(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine?
The InChIKey is VQLWQYNLBBXCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-16(2)7-9-21-14-5-4-12(10-13(14)17(18)19)11-15-6-8-20-3/h4-5,10,15H,6-9,11H2,1-3H3.
What are the key properties of N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine?
N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine has a molecular weight of 297.36 g/mol, XLogP of 1.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethoxy]-3-nitrophenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 63055852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).