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

C13H18N2O3 — CID 102605283

IUPACN-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
SMILESCOC1(CNc2cccc(C)c2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H18N2O3/c1-10-5-3-6-11(12(10)15(16)17)14-9-13(18-2)7-4-8-13/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyICSPXJSZUWTBFF-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.88
Rot. Bonds5

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

N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline (PubChem CID 102605283) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
PubChem CID102605283
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
SMILESCOC1(CNc2cccc(C)c2[N+](=O)[O-])CCC1
InChIInChI=1S/C13H18N2O3/c1-10-5-3-6-11(12(10)15(16)17)14-9-13(18-2)7-4-8-13/h3,5-6,14H,4,7-9H2,1-2H3
InChIKeyICSPXJSZUWTBFF-UHFFFAOYSA-N
XLogP2.88
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.88
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-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-2-nitroaniline
CID 105419101
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364
N-(2,4-dimethylphenyl)-4-[(1-methoxycyclobutyl)methylamino]-3-nitrobenzenesulfonamide
CID 133459908
N-[(1-methoxycyclobutyl)methyl]-5-nitroquinolin-8-amine
CID 103989717
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
CID 86790973
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103989738
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
4-[(1-methoxycyclobutyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 133459971
1-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115669115

Frequently Asked Questions

What is the IUPAC name of N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline?
The IUPAC name of N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline (CID 102605283) is N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline.
What is the SMILES notation for N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline?
The canonical SMILES for N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline is COC1(CNc2cccc(C)c2[N+](=O)[O-])CCC1.
What is the InChIKey of N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline?
The InChIKey is ICSPXJSZUWTBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-5-3-6-11(12(10)15(16)17)14-9-13(18-2)7-4-8-13/h3,5-6,14H,4,7-9H2,1-2H3.
What are the key properties of N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline?
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline is sourced from PubChem (CID 102605283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).