3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline

C17H20N2O2 — CID 63455234

IUPAC3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])c(C)c1)c1ccc(C)cc1
InChIInChI=1S/C17H20N2O2/c1-4-16(14-7-5-12(2)6-8-14)18-15-9-10-17(19(20)21)13(3)11-15/h5-11,16,18H,4H2,1-3H3
InChIKeyHEJTWPCJUDPYOM-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.77
Rot. Bonds5

About 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline

3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline (PubChem CID 63455234) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
PubChem CID63455234
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])c(C)c1)c1ccc(C)cc1
InChIInChI=1S/C17H20N2O2/c1-4-16(14-7-5-12(2)6-8-14)18-15-9-10-17(19(20)21)13(3)11-15/h5-11,16,18H,4H2,1-3H3
InChIKeyHEJTWPCJUDPYOM-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
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

N-[1-(4-chlorophenyl)propyl]-4-methyl-3-nitroaniline
CID 43718385
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
N-(1-ethylsulfonylpropan-2-yl)-3-methyl-4-nitroaniline
CID 56789851
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522
N-[1-(3-fluorophenyl)propyl]-4-methyl-3-nitroaniline
CID 114871280
3-methyl-N-(4-methylsulfanylbutan-2-yl)-4-nitroaniline
CID 113238893
4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43733189
N-(1-ethylsulfanylpropan-2-yl)-3-methyl-4-nitroaniline
CID 115886103
N-[1-(4-methylphenyl)propyl]-5-nitropyrimidin-2-amine
CID 133467239
(3S)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775344
(3R)-3-(3-methyl-4-nitroanilino)-4-methylsulfanylbutan-1-ol
CID 95775345
N-[1-(3-bromophenyl)propyl]-3-chloro-4-nitroaniline
CID 82865451

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline?
The IUPAC name of 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline (CID 63455234) is 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline.
What is the SMILES notation for 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline?
The canonical SMILES for 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline is CCC(Nc1ccc([N+](=O)[O-])c(C)c1)c1ccc(C)cc1.
What is the InChIKey of 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline?
The InChIKey is HEJTWPCJUDPYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-16(14-7-5-12(2)6-8-14)18-15-9-10-17(19(20)21)13(3)11-15/h5-11,16,18H,4H2,1-3H3.
What are the key properties of 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline?
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline has a molecular weight of 284.36 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline is sourced from PubChem (CID 63455234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).