1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine

C15H17N3O2 — CID 106751418

IUPAC1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
SMILESCCN(Cc1ccccc1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C15H17N3O2/c1-2-17(11-12-6-4-3-5-7-12)13-8-9-15(18(19)20)14(16)10-13/h3-10H,2,11,16H2,1H3
InChIKeyDEQFKDKJIBORLF-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.20
Rot. Bonds5

About 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine

1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine (PubChem CID 106751418) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
PubChem CID106751418
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine
SMILESCCN(Cc1ccccc1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C15H17N3O2/c1-2-17(11-12-6-4-3-5-7-12)13-8-9-15(18(19)20)14(16)10-13/h3-10H,2,11,16H2,1H3
InChIKeyDEQFKDKJIBORLF-UHFFFAOYSA-N
XLogP3.20
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-amino-4-[benzyl(ethyl)amino]benzenesulfonamide
CID 79466847
1-N-ethyl-1-N-(2-methylprop-2-enyl)-4-nitrobenzene-1,3-diamine
CID 106751290
1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
1-N-benzyl-1-N-ethyl-4-methylsulfonylbenzene-1,3-diamine
CID 56831949
5-benzyl-2-nitroaniline
CID 166873369
1-N-methyl-4-nitro-1-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
CID 106751455
1-N-[(3-chlorophenyl)methyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106751500
methyl 2-amino-5-[benzyl(ethyl)amino]benzoate
CID 61307302
N-benzyl-N-ethyl-4-[(2-methyl-3-nitrophenyl)iminomethyl]aniline
CID 23792413
5-[ethyl(furan-2-ylmethyl)amino]-2-nitrobenzoic acid
CID 61421164
methyl 2-(3-amino-4-nitro-N-propylanilino)acetate
CID 106751490
1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106749914

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine (CID 106751418) is 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine is CCN(Cc1ccccc1)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine?
The InChIKey is DEQFKDKJIBORLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-2-17(11-12-6-4-3-5-7-12)13-8-9-15(18(19)20)14(16)10-13/h3-10H,2,11,16H2,1H3.
What are the key properties of 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine?
1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine has a molecular weight of 271.32 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-1-N-ethyl-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106751418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).