N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline

C17H20N2O2 — CID 175324167

IUPACN-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline
SMILESCc1ccc(C(C)(C)Nc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H20N2O2/c1-12-9-10-14(11-13(12)2)17(3,4)18-15-7-5-6-8-16(15)19(20)21/h5-11,18H,1-4H3
InChIKeyILTCJJMITREBBU-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.56
Rot. Bonds4

About N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline

N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline (PubChem CID 175324167) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline
PubChem CID175324167
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline
SMILESCc1ccc(C(C)(C)Nc2ccccc2[N+](=O)[O-])cc1C
InChIInChI=1S/C17H20N2O2/c1-12-9-10-14(11-13(12)2)17(3,4)18-15-7-5-6-8-16(15)19(20)21/h5-11,18H,1-4H3
InChIKeyILTCJJMITREBBU-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
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

3,4-dimethyl-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278238
2,6-dibromo-4-tert-butyl-N-(2-nitrophenyl)aniline
CID 170690718
4-tert-butyl-2-[2-(2-nitrophenyl)hydrazinyl]phenol
CID 71446292
4-tert-butyl-N-(2-nitrophenyl)-2,6-diphenylaniline
CID 164786582
3-fluoro-4-methyl-N-(2-nitrophenyl)aniline
CID 7779028
3-chloro-4-methyl-N-(2-nitrophenyl)aniline
CID 12710588
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N-(2-nitrophenyl)-2,6-bis(2-phenylpropan-2-yl)aniline
CID 164794986
N-benzyl-4,5-dimethyl-2-nitroaniline
CID 15256881
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline?
The IUPAC name of N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline (CID 175324167) is N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline.
What is the SMILES notation for N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline?
The canonical SMILES for N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline is Cc1ccc(C(C)(C)Nc2ccccc2[N+](=O)[O-])cc1C.
What is the InChIKey of N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline?
The InChIKey is ILTCJJMITREBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-9-10-14(11-13(12)2)17(3,4)18-15-7-5-6-8-16(15)19(20)21/h5-11,18H,1-4H3.
What are the key properties of N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline?
N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline has a molecular weight of 284.36 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethylphenyl)propan-2-yl]-2-nitroaniline is sourced from PubChem (CID 175324167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).