3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine

C14H23N3O4 — CID 82943266

IUPAC3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine
SMILESCCOCCN(CCOCC)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O4/c1-3-20-7-5-16(6-8-21-4-2)13-9-12(15)10-14(11-13)17(18)19/h9-11H,3-8,15H2,1-2H3
InChIKeyCWBKDKBEACPOBP-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.06
Rot. Bonds10

About 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine

3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine (PubChem CID 82943266) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine
PubChem CID82943266
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine
SMILESCCOCCN(CCOCC)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O4/c1-3-20-7-5-16(6-8-21-4-2)13-9-12(15)10-14(11-13)17(18)19/h9-11H,3-8,15H2,1-2H3
InChIKeyCWBKDKBEACPOBP-UHFFFAOYSA-N
XLogP2.06
TPSA90.86 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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3-hydrazinyl-N,N-bis(2-methoxyethyl)-5-nitroaniline
CID 80895595
3-(3-amino-N-methyl-5-nitroanilino)propanenitrile
CID 80754307
3-N-cyclopentyl-3-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80782218
3-hydrazinyl-N-(2-methoxyethyl)-N-(3-methoxypropyl)-5-nitroaniline
CID 80899821
4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 81057984
3-N-[(2-bromophenyl)methyl]-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80794115
2-[2-ethoxyethyl(ethyl)amino]-N'-hydroxy-5-nitrobenzenecarboximidamide
CID 77017432
2-amino-N-(2-ethoxyethyl)-6-fluoro-4-nitrobenzenesulfonamide
CID 62164203
N-(2-ethoxyethyl)-2-fluoro-N,3-dimethyl-5-nitrobenzamide
CID 103297483
3-N-cyclopropyl-3-N-(3-methylbutyl)-5-nitrobenzene-1,3-diamine
CID 80820379
3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
CID 80817376
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine (CID 82943266) is 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine is CCOCCN(CCOCC)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is CWBKDKBEACPOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-3-20-7-5-16(6-8-21-4-2)13-9-12(15)10-14(11-13)17(18)19/h9-11H,3-8,15H2,1-2H3.
What are the key properties of 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine?
3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 297.36 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis(2-ethoxyethyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 82943266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).