N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline

C12H17N3O2 — CID 103353989

IUPACN-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCC1(N)CCC1
InChIInChI=1S/C12H17N3O2/c1-9-4-2-5-10(15(16)17)11(9)14-8-12(13)6-3-7-12/h2,4-5,14H,3,6-8,13H2,1H3
InChIKeyFJVJBKHGWXHANG-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.20
Rot. Bonds4

About N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline

N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline (PubChem CID 103353989) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline
PubChem CID103353989
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1NCC1(N)CCC1
InChIInChI=1S/C12H17N3O2/c1-9-4-2-5-10(15(16)17)11(9)14-8-12(13)6-3-7-12/h2,4-5,14H,3,6-8,13H2,1H3
InChIKeyFJVJBKHGWXHANG-UHFFFAOYSA-N
XLogP2.20
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.20
H-Bond Donors ≤ 52
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'}

Analyze N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1-aminocycloheptyl)methyl]-2-methyl-6-nitrobenzenesulfonamide
CID 119998681
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883
2-N,2-N,2-trimethyl-1-N-(2-methyl-6-nitrophenyl)propane-1,2-diamine
CID 113333905
2-methyl-6-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 78918375
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012
N-bromo-2-methyl-6-nitroaniline
CID 140553007
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
N-[(1-aminocyclobutyl)methyl]-4-methoxy-2-nitroaniline
CID 103353990
N-[2-(2-methyl-6-nitroanilino)ethyl]methanesulfonamide
CID 78918376
2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
CID 115553875

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline (CID 103353989) is N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1NCC1(N)CCC1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline?
The InChIKey is FJVJBKHGWXHANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-4-2-5-10(15(16)17)11(9)14-8-12(13)6-3-7-12/h2,4-5,14H,3,6-8,13H2,1H3.
What are the key properties of N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline?
N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline has a molecular weight of 235.29 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-2-methyl-6-nitroaniline is sourced from PubChem (CID 103353989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).