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

C12H17N3O3 — CID 103353990

IUPACN-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCC2(N)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-18-9-3-4-10(11(7-9)15(16)17)14-8-12(13)5-2-6-12/h3-4,7,14H,2,5-6,8,13H2,1H3
InChIKeySIQQOHWHEIRPFA-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.90
Rot. Bonds5

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

N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline (PubChem CID 103353990) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
PubChem CID103353990
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
SMILESCOc1ccc(NCC2(N)CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O3/c1-18-9-3-4-10(11(7-9)15(16)17)14-8-12(13)5-2-6-12/h3-4,7,14H,2,5-6,8,13H2,1H3
InChIKeySIQQOHWHEIRPFA-UHFFFAOYSA-N
XLogP1.90
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
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

4-methoxy-N-[(1-methylsulfanylcyclobutyl)methyl]-2-nitroaniline
CID 107268874
[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115360765
1-N-(4-methoxy-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 78954867
4-[(1-aminocyclobutyl)methylamino]-N,N-dimethyl-3-nitrobenzamide
CID 103354037
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
3-[(4-methoxy-2-nitroanilino)methyl]oxolan-3-ol
CID 103847676
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
1-[(4-methoxy-2-nitrophenoxy)methyl]cyclohexan-1-amine
CID 64572751
N-(2,2-difluoroethyl)-4-methoxy-2-nitroaniline
CID 79099283
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
N-[(1-aminocyclobutyl)methyl]-6-nitro-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103354120
4-methoxy-N-(4-methoxy-2,2-dimethylbutyl)-2-nitroaniline
CID 104624092

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline (CID 103353990) is N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline is COc1ccc(NCC2(N)CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline?
The InChIKey is SIQQOHWHEIRPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-18-9-3-4-10(11(7-9)15(16)17)14-8-12(13)5-2-6-12/h3-4,7,14H,2,5-6,8,13H2,1H3.
What are the key properties of N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline?
N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline has a molecular weight of 251.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline is sourced from PubChem (CID 103353990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).