4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline

C12H18N2O3 — CID 43084346

IUPAC4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
SMILESCOc1ccc(NC(C)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-8(2)9(3)13-11-6-5-10(17-4)7-12(11)14(15)16/h5-9,13H,1-4H3
InChIKeyKSBJYJYSURCUHE-UHFFFAOYSA-N
MW238.29 g/mol
LogP3.06
Rot. Bonds5

About 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline

4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline (PubChem CID 43084346) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
PubChem CID43084346
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline
SMILESCOc1ccc(NC(C)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18N2O3/c1-8(2)9(3)13-11-6-5-10(17-4)7-12(11)14(15)16/h5-9,13H,1-4H3
InChIKeyKSBJYJYSURCUHE-UHFFFAOYSA-N
XLogP3.06
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(4-methoxy-2-nitroanilino)propanoate
CID 43515163
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-methoxy-2-nitroaniline
CID 43433076
1-N-(4-methoxy-2-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 114268068
4-methoxy-N-(4-methylsulfanylbutan-2-yl)-2-nitroaniline
CID 115637717
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
4-(3-methylbutan-2-ylamino)-3-nitrobenzaldehyde
CID 78906939
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
4-(4-methoxy-2-nitroanilino)-3-methylbutan-1-ol
CID 66107109
methyl 3-hydroxy-2-(4-methoxy-2-nitroanilino)propanoate
CID 62004734
N-[1-(3-chlorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 43218070
4-methoxy-N-(4-methoxy-2-nitrophenyl)benzenesulfonamide
CID 2843218
4-methoxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-2-nitroaniline
CID 103946648

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline?
The IUPAC name of 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline (CID 43084346) is 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline is COc1ccc(NC(C)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline?
The InChIKey is KSBJYJYSURCUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(2)9(3)13-11-6-5-10(17-4)7-12(11)14(15)16/h5-9,13H,1-4H3.
What are the key properties of 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline?
4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline has a molecular weight of 238.29 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(3-methylbutan-2-yl)-2-nitroaniline is sourced from PubChem (CID 43084346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).