4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline

C17H20N2O2 — CID 63540997

IUPAC4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
SMILESCc1ccc(NCC(C)(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-13-9-10-15(11-16(13)19(20)21)18-12-17(2,3)14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3
InChIKeyGUASVGUUMYJGSP-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.29
Rot. Bonds5

About 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline

4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline (PubChem CID 63540997) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline.

Molecular Properties

Compound Name4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
PubChem CID63540997
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
SMILESCc1ccc(NCC(C)(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-13-9-10-15(11-16(13)19(20)21)18-12-17(2,3)14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3
InChIKeyGUASVGUUMYJGSP-UHFFFAOYSA-N
XLogP4.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.29
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

2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
CID 114384276
2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol
CID 66178811
2-(4-methyl-3-nitroanilino)-1-phenylethanol
CID 60720529
4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
CID 106145258
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
6-methyl-N-(2-methyl-2-phenylpropyl)-3-nitropyridin-2-amine
CID 81140719
N-[(2-aminophenyl)methyl]-4-methyl-3-nitroaniline
CID 66387666
N-[[2-(aminomethyl)phenyl]methyl]-4-methyl-3-nitroaniline
CID 62950655
N-[(2-bromophenyl)methyl]-4-methyl-3-nitroaniline
CID 43425307
N'-(4-methyl-3-nitrophenyl)-N-propylethane-1,2-diamine
CID 62911112
2-methyl-2-(4-methyl-3-nitroanilino)propanoic acid
CID 55131899
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline?
The IUPAC name of 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline (CID 63540997) is 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline.
What is the SMILES notation for 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline?
The canonical SMILES for 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline is Cc1ccc(NCC(C)(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline?
The InChIKey is GUASVGUUMYJGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13-9-10-15(11-16(13)19(20)21)18-12-17(2,3)14-7-5-4-6-8-14/h4-11,18H,12H2,1-3H3.
What are the key properties of 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline?
4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline has a molecular weight of 284.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline is sourced from PubChem (CID 63540997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).