3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline

C13H18N2O4 — CID 104918165

IUPAC3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
SMILESCOc1cccc(NCC2(OC)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-18-11-6-3-5-10(12(11)15(16)17)14-9-13(19-2)7-4-8-13/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyQHBWNVWIZRIKGC-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.58
Rot. Bonds6

About 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline

3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline (PubChem CID 104918165) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
PubChem CID104918165
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
SMILESCOc1cccc(NCC2(OC)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-18-11-6-3-5-10(12(11)15(16)17)14-9-13(19-2)7-4-8-13/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyQHBWNVWIZRIKGC-UHFFFAOYSA-N
XLogP2.58
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.58
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-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline
CID 105419101
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364
N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
CID 106012968
(3-methoxy-2-nitrophenyl)hydrazine
CID 80909118
1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 104917652
1-N-(3-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 113393164
N-[(1-methoxycyclobutyl)methyl]-5-nitroquinolin-8-amine
CID 103989717
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103989738
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
CID 106337686

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline?
The IUPAC name of 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline (CID 104918165) is 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline?
The canonical SMILES for 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline is COc1cccc(NCC2(OC)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline?
The InChIKey is QHBWNVWIZRIKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-18-11-6-3-5-10(12(11)15(16)17)14-9-13(19-2)7-4-8-13/h3,5-6,14H,4,7-9H2,1-2H3.
What are the key properties of 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline?
3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline has a molecular weight of 266.30 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline is sourced from PubChem (CID 104918165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).