1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine

C16H19N3O2 — CID 80750618

IUPAC1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(Nc2ccc(CC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-3-12-8-10-13(11-9-12)18-15-7-5-6-14(17-4-2)16(15)19(20)21/h5-11,17-18H,3-4H2,1-2H3
InChIKeyAGXJCJYACZITNY-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.33
Rot. Bonds6

About 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80750618) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine
PubChem CID80750618
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(Nc2ccc(CC)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H19N3O2/c1-3-12-8-10-13(11-9-12)18-15-7-5-6-14(17-4-2)16(15)19(20)21/h5-11,17-18H,3-4H2,1-2H3
InChIKeyAGXJCJYACZITNY-UHFFFAOYSA-N
XLogP4.33
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80773568
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
3-N-(2-bromo-5-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 81261536
3-N-(4-bromo-2-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80772520
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
CID 80790980
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine (CID 80750618) is 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine is CCNc1cccc(Nc2ccc(CC)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is AGXJCJYACZITNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-12-8-10-13(11-9-12)18-15-7-5-6-14(17-4-2)16(15)19(20)21/h5-11,17-18H,3-4H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine has a molecular weight of 285.35 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-(4-ethylphenyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80750618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).