N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine

C14H23N3O4 — CID 83037133

IUPACN-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine
SMILESCOCCNCCNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C14H23N3O4/c1-11(2)21-14-10-12(4-5-13(14)17(18)19)16-7-6-15-8-9-20-3/h4-5,10-11,15-16H,6-9H2,1-3H3
InChIKeyGACVMCMCPMNFDV-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.03
Rot. Bonds10

About N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine

N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine (PubChem CID 83037133) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine
PubChem CID83037133
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC NameN-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine
SMILESCOCCNCCNc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C14H23N3O4/c1-11(2)21-14-10-12(4-5-13(14)17(18)19)16-7-6-15-8-9-20-3/h4-5,10-11,15-16H,6-9H2,1-3H3
InChIKeyGACVMCMCPMNFDV-UHFFFAOYSA-N
XLogP2.03
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
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

N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
1-methoxy-3-(4-nitro-3-propan-2-yloxyanilino)propan-2-ol
CID 83013242
4-nitro-3-propan-2-yloxy-N-prop-2-enylaniline
CID 83012928
N-(1-methoxy-3-methylbutan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003071
N-(2,2-dimethylbutyl)-4-nitro-3-propan-2-yloxyaniline
CID 103462587
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
N,2-dimethyl-N'-(4-nitro-3-propan-2-yloxyphenyl)propane-1,3-diamine
CID 83013408
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine (CID 83037133) is N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine is COCCNCCNc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine?
The InChIKey is GACVMCMCPMNFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-11(2)21-14-10-12(4-5-13(14)17(18)19)16-7-6-15-8-9-20-3/h4-5,10-11,15-16H,6-9H2,1-3H3.
What are the key properties of N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine?
N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine has a molecular weight of 297.36 g/mol, XLogP of 2.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-(4-nitro-3-propan-2-yloxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 83037133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).