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

C16H18N2O2 — CID 43509012

IUPAC3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1cc(C)cc(NCc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H18N2O2/c1-11-7-12(2)9-15(8-11)17-10-14-5-4-6-16(13(14)3)18(19)20/h4-9,17H,10H2,1-3H3
InChIKeyCBOIRICHEFCXJH-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.13
Rot. Bonds4

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

3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline (PubChem CID 43509012) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
PubChem CID43509012
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
SMILESCc1cc(C)cc(NCc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C16H18N2O2/c1-11-7-12(2)9-15(8-11)17-10-14-5-4-6-16(13(14)3)18(19)20/h4-9,17H,10H2,1-3H3
InChIKeyCBOIRICHEFCXJH-UHFFFAOYSA-N
XLogP4.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 54.13
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-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509001
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
3-iodo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509056
N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline
CID 43509053
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43509010
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
4-fluoro-2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509021
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline?
The IUPAC name of 3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline (CID 43509012) is 3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline is Cc1cc(C)cc(NCc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline?
The InChIKey is CBOIRICHEFCXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-7-12(2)9-15(8-11)17-10-14-5-4-6-16(13(14)3)18(19)20/h4-9,17H,10H2,1-3H3.
What are the key properties of 3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline?
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline has a molecular weight of 270.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43509012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).