N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline

C14H20N2O3 — CID 103742777

IUPACN-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
SMILESCOC1CC(Nc2ccc([N+](=O)[O-])cc2C)C1(C)C
InChIInChI=1S/C14H20N2O3/c1-9-7-10(16(17)18)5-6-11(9)15-12-8-13(19-4)14(12,2)3/h5-7,12-13,15H,8H2,1-4H3
InChIKeyHVDSUBPTJLLXRN-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.13
Rot. Bonds4

About N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline

N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline (PubChem CID 103742777) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
PubChem CID103742777
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC NameN-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
SMILESCOC1CC(Nc2ccc([N+](=O)[O-])cc2C)C1(C)C
InChIInChI=1S/C14H20N2O3/c1-9-7-10(16(17)18)5-6-11(9)15-12-8-13(19-4)14(12,2)3/h5-7,12-13,15H,8H2,1-4H3
InChIKeyHVDSUBPTJLLXRN-UHFFFAOYSA-N
XLogP3.13
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.13
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

N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 64851910
2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
CID 103742787
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345
3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 104917855
N-(2,2-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 79828651
N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103742824
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773
N-cyclopentyl-2-methyl-4-nitroaniline
CID 3683454
2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide
CID 103742297
N-(2-ethylcyclopropyl)-2-methyl-4-nitroaniline
CID 103720942
N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methyl-3-nitropyridin-2-amine
CID 103742736
N-(3-cyclopropylcyclohexyl)-2-methyl-4-nitroaniline
CID 64594683

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline?
The IUPAC name of N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline (CID 103742777) is N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline.
What is the SMILES notation for N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline?
The canonical SMILES for N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline is COC1CC(Nc2ccc([N+](=O)[O-])cc2C)C1(C)C.
What is the InChIKey of N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline?
The InChIKey is HVDSUBPTJLLXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-7-10(16(17)18)5-6-11(9)15-12-8-13(19-4)14(12,2)3/h5-7,12-13,15H,8H2,1-4H3.
What are the key properties of N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline?
N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline has a molecular weight of 264.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline is sourced from PubChem (CID 103742777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).