N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline

C12H18N2O2 — CID 102605102

IUPACN-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
SMILESCc1cccc(NCC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-9-6-5-7-10(11(9)14(15)16)13-8-12(2,3)4/h5-7,13H,8H2,1-4H3
InChIKeyGERUYOAVJBTBES-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.36
Rot. Bonds3

About N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline

N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline (PubChem CID 102605102) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
PubChem CID102605102
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC NameN-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
SMILESCc1cccc(NCC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-9-6-5-7-10(11(9)14(15)16)13-8-12(2,3)4/h5-7,13H,8H2,1-4H3
InChIKeyGERUYOAVJBTBES-UHFFFAOYSA-N
XLogP3.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 53.36
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'}

Analyze N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N,2,2-tetramethyl-N'-(3-methyl-2-nitrophenyl)propane-1,3-diamine
CID 102604986
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804
3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 102608181
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline?
The IUPAC name of N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline (CID 102605102) is N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline is Cc1cccc(NCC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline?
The InChIKey is GERUYOAVJBTBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-6-5-7-10(11(9)14(15)16)13-8-12(2,3)4/h5-7,13H,8H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline?
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline has a molecular weight of 222.29 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline is sourced from PubChem (CID 102605102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).