N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline

C13H20N2O3 — CID 113457847

IUPACN-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NC(C)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9(13(2,3)4)14-10-7-6-8-11(18-5)12(10)15(16)17/h6-9,14H,1-5H3
InChIKeyVCISYELIFYZWLS-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.45
Rot. Bonds4

About N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline

N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline (PubChem CID 113457847) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline
PubChem CID113457847
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline
SMILESCOc1cccc(NC(C)C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9(13(2,3)4)14-10-7-6-8-11(18-5)12(10)15(16)17/h6-9,14H,1-5H3
InChIKeyVCISYELIFYZWLS-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 104917652
3-methoxy-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 102809331
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
CID 104917337
4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
CID 106254031
N-[2-(2,2-difluoroethoxy)ethyl]-3-methoxy-2-nitroaniline
CID 103081344
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
N-(3,3-dimethylbutan-2-yl)-4,6-dimethoxy-5-nitropyrimidin-2-amine
CID 173125384
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686
3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline (CID 113457847) is N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline is COc1cccc(NC(C)C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline?
The InChIKey is VCISYELIFYZWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(13(2,3)4)14-10-7-6-8-11(18-5)12(10)15(16)17/h6-9,14H,1-5H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline?
N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-3-methoxy-2-nitroaniline is sourced from PubChem (CID 113457847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).