2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline

C16H18N2O2 — CID 103144964

IUPAC2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
SMILESCc1ccccc1CNc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H18N2O2/c1-11-6-4-5-7-14(11)10-17-15-8-13(3)16(18(19)20)9-12(15)2/h4-9,17H,10H2,1-3H3
InChIKeyOPCROBBAWXNAFP-UHFFFAOYSA-N
MW270.33 g/mol
LogP4.13
Rot. Bonds4

About 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline

2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline (PubChem CID 103144964) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
PubChem CID103144964
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
SMILESCc1ccccc1CNc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H18N2O2/c1-11-6-4-5-7-14(11)10-17-15-8-13(3)16(18(19)20)9-12(15)2/h4-9,17H,10H2,1-3H3
InChIKeyOPCROBBAWXNAFP-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

4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
N-[(2-aminophenyl)methyl]-5-chloro-2-methyl-4-nitroaniline
CID 104667854
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[(3,4-difluorophenyl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103144911
3-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-[(5-chlorofuran-2-yl)methyl]-2,5-dimethyl-4-nitroaniline
CID 103145087
5-chloro-N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-nitroaniline
CID 104667941
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435
2-chloro-N-[(2-methylphenyl)methyl]-6-nitroaniline
CID 55032781
N-[(2,4-dinitrophenyl)methyl]-2-methylaniline
CID 66221993

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline?
The IUPAC name of 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline (CID 103144964) is 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline is Cc1ccccc1CNc1cc(C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline?
The InChIKey is OPCROBBAWXNAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-6-4-5-7-14(11)10-17-15-8-13(3)16(18(19)20)9-12(15)2/h4-9,17H,10H2,1-3H3.
What are the key properties of 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline?
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline 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 2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 103144964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).