N-benzyl-4,5-dimethyl-2-nitroaniline

C15H16N2O2 — CID 15256881

IUPACN-benzyl-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NCc2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H16N2O2/c1-11-8-14(15(17(18)19)9-12(11)2)16-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3
InChIKeyGTCLBTWMPCAOIZ-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.82
Rot. Bonds4

About N-benzyl-4,5-dimethyl-2-nitroaniline

N-benzyl-4,5-dimethyl-2-nitroaniline (PubChem CID 15256881) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-benzyl-4,5-dimethyl-2-nitroaniline.

Molecular Properties

Compound NameN-benzyl-4,5-dimethyl-2-nitroaniline
PubChem CID15256881
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC NameN-benzyl-4,5-dimethyl-2-nitroaniline
SMILESCc1cc(NCc2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C15H16N2O2/c1-11-8-14(15(17(18)19)9-12(11)2)16-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3
InChIKeyGTCLBTWMPCAOIZ-UHFFFAOYSA-N
XLogP3.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
CID 62099106
1-N-benzyl-2-nitrobenzene-1,4-diamine
CID 82293642
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline
CID 62132426
1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea
CID 23819141
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
N-[(4,5-dibromofuran-2-yl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477611

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4,5-dimethyl-2-nitroaniline?
The IUPAC name of N-benzyl-4,5-dimethyl-2-nitroaniline (CID 15256881) is N-benzyl-4,5-dimethyl-2-nitroaniline.
What is the SMILES notation for N-benzyl-4,5-dimethyl-2-nitroaniline?
The canonical SMILES for N-benzyl-4,5-dimethyl-2-nitroaniline is Cc1cc(NCc2ccccc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-benzyl-4,5-dimethyl-2-nitroaniline?
The InChIKey is GTCLBTWMPCAOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-8-14(15(17(18)19)9-12(11)2)16-10-13-6-4-3-5-7-13/h3-9,16H,10H2,1-2H3.
What are the key properties of N-benzyl-4,5-dimethyl-2-nitroaniline?
N-benzyl-4,5-dimethyl-2-nitroaniline has a molecular weight of 256.31 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4,5-dimethyl-2-nitroaniline is sourced from PubChem (CID 15256881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).