3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline

C14H20N2O4 — CID 104917855

IUPAC3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
SMILESCOc1cccc(NC2CC(OC)C2(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-14(2)11(8-12(14)20-4)15-9-6-5-7-10(19-3)13(9)16(17)18/h5-7,11-12,15H,8H2,1-4H3
InChIKeyPEWKCWLRQYATTF-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.83
Rot. Bonds5

About 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline

3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline (PubChem CID 104917855) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
PubChem CID104917855
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
SMILESCOc1cccc(NC2CC(OC)C2(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-14(2)11(8-12(14)20-4)15-9-6-5-7-10(19-3)13(9)16(17)18/h5-7,11-12,15H,8H2,1-4H3
InChIKeyPEWKCWLRQYATTF-UHFFFAOYSA-N
XLogP2.83
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline
CID 104917678
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345
N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 103742777
2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
CID 103742787
N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103742824
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
N-(3-methoxy-2-nitrophenyl)-2-methyloxan-4-amine
CID 104918098
3-methoxy-2,2-dimethyl-N-[(2-nitrophenyl)methyl]cyclobutan-1-amine
CID 103743244
4-[(3-methoxy-2,2-dimethylcyclobutyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136964228
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol
CID 114632931
2,2-dimethyl-3-(3-methyl-2-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 66358081

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline?
The IUPAC name of 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline (CID 104917855) is 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline.
What is the SMILES notation for 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline?
The canonical SMILES for 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline is COc1cccc(NC2CC(OC)C2(C)C)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline?
The InChIKey is PEWKCWLRQYATTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2)11(8-12(14)20-4)15-9-6-5-7-10(19-3)13(9)16(17)18/h5-7,11-12,15H,8H2,1-4H3.
What are the key properties of 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline?
3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline has a molecular weight of 280.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline is sourced from PubChem (CID 104917855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).