1-N-benzyl-2-nitrobenzene-1,4-diamine

C13H13N3O2 — CID 82293642

IUPAC1-N-benzyl-2-nitrobenzene-1,4-diamine
SMILESNc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O2/c14-11-6-7-12(13(8-11)16(17)18)15-9-10-4-2-1-3-5-10/h1-8,15H,9,14H2
InChIKeyDLDPKLSMBWNFGJ-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.79
Rot. Bonds4

About 1-N-benzyl-2-nitrobenzene-1,4-diamine

1-N-benzyl-2-nitrobenzene-1,4-diamine (PubChem CID 82293642) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 1-N-benzyl-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-benzyl-2-nitrobenzene-1,4-diamine
PubChem CID82293642
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name1-N-benzyl-2-nitrobenzene-1,4-diamine
SMILESNc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O2/c14-11-6-7-12(13(8-11)16(17)18)15-9-10-4-2-1-3-5-10/h1-8,15H,9,14H2
InChIKeyDLDPKLSMBWNFGJ-UHFFFAOYSA-N
XLogP2.79
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.79
H-Bond Donors ≤ 52
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

1-N-[(4-fluorophenyl)methyl]-2-nitrobenzene-1,4-diamine
CID 53249324
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
N-[(4-aminophenyl)methyl]-4-chloro-2-nitroaniline
CID 116650441
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
1-N-(2,2-dimethylpropyl)-2-nitrobenzene-1,4-diamine
CID 145250251
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-benzyl-3-nitropyridin-1-ium-4-amine
CID 7832218
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
1-N-benzyl-2-iodobenzene-1,4-diamine
CID 66093524
N-[[4-(aminomethyl)phenyl]methyl]-2-nitroaniline
CID 81091139

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-2-nitrobenzene-1,4-diamine?
The IUPAC name of 1-N-benzyl-2-nitrobenzene-1,4-diamine (CID 82293642) is 1-N-benzyl-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 1-N-benzyl-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 1-N-benzyl-2-nitrobenzene-1,4-diamine is Nc1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-N-benzyl-2-nitrobenzene-1,4-diamine?
The InChIKey is DLDPKLSMBWNFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-11-6-7-12(13(8-11)16(17)18)15-9-10-4-2-1-3-5-10/h1-8,15H,9,14H2.
What are the key properties of 1-N-benzyl-2-nitrobenzene-1,4-diamine?
1-N-benzyl-2-nitrobenzene-1,4-diamine has a molecular weight of 243.27 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 82293642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).