3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline

C12H18N2O2 — CID 102604991

IUPAC3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
SMILESCc1cccc(NC(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-8(2)10(4)13-11-7-5-6-9(3)12(11)14(15)16/h5-8,10,13H,1-4H3
InChIKeyCMROWDVMHGIUBV-UHFFFAOYSA-N
MW222.29 g/mol
LogP3.36
Rot. Bonds4

About 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline

3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline (PubChem CID 102604991) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
PubChem CID102604991
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
SMILESCc1cccc(NC(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O2/c1-8(2)10(4)13-11-7-5-6-9(3)12(11)14(15)16/h5-8,10,13H,1-4H3
InChIKeyCMROWDVMHGIUBV-UHFFFAOYSA-N
XLogP3.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 3-methyl-N-(3-methylbutan-2-yl)-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

3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 102605201
3-(3-methyl-2-nitroanilino)butan-1-ol
CID 102605197
4-(3-methyl-2-nitroanilino)pentan-2-ol
CID 102606014
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
CID 102605128
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methyl-2-nitroaniline
CID 102605183
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
1-N-methyl-3-N-(3-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80802971
4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid
CID 114041438

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline?
The IUPAC name of 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline (CID 102604991) is 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline.
What is the SMILES notation for 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline?
The canonical SMILES for 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline is Cc1cccc(NC(C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline?
The InChIKey is CMROWDVMHGIUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)10(4)13-11-7-5-6-9(3)12(11)14(15)16/h5-8,10,13H,1-4H3.
What are the key properties of 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline?
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline has a molecular weight of 222.29 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline is sourced from PubChem (CID 102604991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).