4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline

C13H18N2O3S — CID 107268874

IUPAC4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
SMILESCOc1ccc(NCC2(SC)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3S/c1-18-10-4-5-11(12(8-10)15(16)17)14-9-13(19-2)6-3-7-13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyIQSLMHHVYZIYER-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.30
Rot. Bonds6

About 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline

4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline (PubChem CID 107268874) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
PubChem CID107268874
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
SMILESCOc1ccc(NCC2(SC)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O3S/c1-18-10-4-5-11(12(8-10)15(16)17)14-9-13(19-2)6-3-7-13/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyIQSLMHHVYZIYER-UHFFFAOYSA-N
XLogP3.30
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990
[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115360765
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
CID 103847676
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
3-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269116
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
3,5-dimethoxy-N-[(1-methylsulfanylcyclobutyl)methyl]aniline
CID 114269724

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline?
The IUPAC name of 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline (CID 107268874) is 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline is COc1ccc(NCC2(SC)CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline?
The InChIKey is IQSLMHHVYZIYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-18-10-4-5-11(12(8-10)15(16)17)14-9-13(19-2)6-3-7-13/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline?
4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline has a molecular weight of 282.37 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline is sourced from PubChem (CID 107268874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).