3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline

C15H16N2O2 — CID 112649015

IUPAC3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
SMILESCc1cccc(CNc2cc(C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O2/c1-11-4-3-5-13(6-11)10-16-14-7-12(2)8-15(9-14)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyJEJURDCCPOOSPT-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.82
Rot. Bonds4

About 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline

3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline (PubChem CID 112649015) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
PubChem CID112649015
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
SMILESCc1cccc(CNc2cc(C)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H16N2O2/c1-11-4-3-5-13(6-11)10-16-14-7-12(2)8-15(9-14)17(18)19/h3-9,16H,10H2,1-2H3
InChIKeyJEJURDCCPOOSPT-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-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069
4-bromo-3,5-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 107571686
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80773224
2-chloro-N-[(3-methylphenyl)methyl]-6-nitroaniline
CID 62084425
1-N,3-N-dimethyl-3-N-[(3-methylphenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80777313
N-(3-methylphenyl)-2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 42852606
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
N-benzyl-3-chloro-5-nitroaniline
CID 125116180

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline?
The IUPAC name of 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline (CID 112649015) is 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline is Cc1cccc(CNc2cc(C)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline?
The InChIKey is JEJURDCCPOOSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-4-3-5-13(6-11)10-16-14-7-12(2)8-15(9-14)17(18)19/h3-9,16H,10H2,1-2H3.
What are the key properties of 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline?
3-methyl-N-[(3-methylphenyl)methyl]-5-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 3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 112649015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).