N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline

C17H20N2O2 — CID 63455070

IUPACN-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])c(C)c2)cc1C
InChIInChI=1S/C17H20N2O2/c1-11-5-6-15(9-12(11)2)14(4)18-16-7-8-17(19(20)21)13(3)10-16/h5-10,14,18H,1-4H3
InChIKeyLQNSOSIECIMFHL-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.69
Rot. Bonds4

About N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline

N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline (PubChem CID 63455070) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
PubChem CID63455070
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
SMILESCc1ccc(C(C)Nc2ccc([N+](=O)[O-])c(C)c2)cc1C
InChIInChI=1S/C17H20N2O2/c1-11-5-6-15(9-12(11)2)14(4)18-16-7-8-17(19(20)21)13(3)10-16/h5-10,14,18H,1-4H3
InChIKeyLQNSOSIECIMFHL-UHFFFAOYSA-N
XLogP4.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.69
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-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
N-[1-(3,4-dimethylphenyl)ethyl]-4-methylaniline
CID 43094074
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
4-methyl-3-nitro-N-(1-phenylethyl)aniline
CID 11572424
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463
4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 107619228
3-methyl-N-[1-(4-methylphenyl)propyl]-4-nitroaniline
CID 63455234
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
3-[1-(4-methyl-3-nitroanilino)ethyl]phenol
CID 43718388
4-ethyl-N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43733189

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline?
The IUPAC name of N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline (CID 63455070) is N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline.
What is the SMILES notation for N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline?
The canonical SMILES for N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline is Cc1ccc(C(C)Nc2ccc([N+](=O)[O-])c(C)c2)cc1C.
What is the InChIKey of N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline?
The InChIKey is LQNSOSIECIMFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-11-5-6-15(9-12(11)2)14(4)18-16-7-8-17(19(20)21)13(3)10-16/h5-10,14,18H,1-4H3.
What are the key properties of N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline?
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline has a molecular weight of 284.36 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline is sourced from PubChem (CID 63455070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).