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

C12H17N3O2 — CID 106751290

IUPAC1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine
SMILESC=C(C)CN(CC)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H17N3O2/c1-4-14(8-9(2)3)10-5-6-12(15(16)17)11(13)7-10/h5-7H,2,4,8,13H2,1,3H3
InChIKeyOXDZVXCUBLPORJ-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.58
Rot. Bonds5

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

1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine (PubChem CID 106751290) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine
PubChem CID106751290
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine
SMILESC=C(C)CN(CC)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H17N3O2/c1-4-14(8-9(2)3)10-5-6-12(15(16)17)11(13)7-10/h5-7H,2,4,8,13H2,1,3H3
InChIKeyOXDZVXCUBLPORJ-UHFFFAOYSA-N
XLogP2.58
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106751418
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
1-[4-[ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl]ethanol
CID 43506071
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
3-amino-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 62681590
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol
CID 106751588
2-(3-ethoxy-N-ethyl-4-nitroanilino)acetic acid
CID 63671907
1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106749914
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
N'-ethyl-N'-(3-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 114900637

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine (CID 106751290) is 1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine is C=C(C)CN(CC)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine?
The InChIKey is OXDZVXCUBLPORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-14(8-9(2)3)10-5-6-12(15(16)17)11(13)7-10/h5-7H,2,4,8,13H2,1,3H3.
What are the key properties of 1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine?
1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine has a molecular weight of 235.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106751290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).