2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline

C15H16N2O2 — CID 60688842

IUPAC2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
SMILESCc1cccc(C)c1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O2/c1-11-5-3-6-12(2)15(11)16-10-13-7-4-8-14(9-13)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyXSUWKIVZHBXFRC-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.82
Rot. Bonds4

About 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline

2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline (PubChem CID 60688842) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
PubChem CID60688842
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
SMILESCc1cccc(C)c1NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O2/c1-11-5-3-6-12(2)15(11)16-10-13-7-4-8-14(9-13)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyXSUWKIVZHBXFRC-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

2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
3-[(2-methyl-6-nitroanilino)methyl]benzoic acid
CID 115551027

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
The IUPAC name of 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline (CID 60688842) is 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline is Cc1cccc(C)c1NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
The InChIKey is XSUWKIVZHBXFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-5-3-6-12(2)15(11)16-10-13-7-4-8-14(9-13)17(18)19/h3-9,16H,10H2,1-2H3.
What are the key properties of 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline?
2,6-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 2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 60688842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).