2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline

C15H16N2O2 — CID 870828

IUPAC2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
SMILESCc1ccc(C)c(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O2/c1-11-6-7-12(2)15(8-11)16-10-13-4-3-5-14(9-13)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyIKJXJRYNKDTWHS-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.82
Rot. Bonds4

About 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline

2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 870828) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
PubChem CID870828
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
SMILESCc1ccc(C)c(NCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O2/c1-11-6-7-12(2)15(8-11)16-10-13-4-3-5-14(9-13)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyIKJXJRYNKDTWHS-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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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline (CID 870828) is 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline is Cc1ccc(C)c(NCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is IKJXJRYNKDTWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-6-7-12(2)15(8-11)16-10-13-4-3-5-14(9-13)17(18)19/h3-9,16H,10H2,1-2H3.
What are the key properties of 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline 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 2,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 870828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).