3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine

C13H18BrN3O3 — CID 104576469

IUPAC3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
SMILESCOC1CC(Nc2ncc([N+](=O)[O-])c(C)c2Br)C1(C)C
InChIInChI=1S/C13H18BrN3O3/c1-7-8(17(18)19)6-15-12(11(7)14)16-9-5-10(20-4)13(9,2)3/h6,9-10H,5H2,1-4H3,(H,15,16)
InChIKeyMNSONILCBFOUEM-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.29
Rot. Bonds4

About 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine

3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine (PubChem CID 104576469) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
PubChem CID104576469
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine
SMILESCOC1CC(Nc2ncc([N+](=O)[O-])c(C)c2Br)C1(C)C
InChIInChI=1S/C13H18BrN3O3/c1-7-8(17(18)19)6-15-12(11(7)14)16-9-5-10(20-4)13(9,2)3/h6,9-10H,5H2,1-4H3,(H,15,16)
InChIKeyMNSONILCBFOUEM-UHFFFAOYSA-N
XLogP3.29
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.29
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'}

Analyze 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine 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

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-dimethylcyclobutan-1-ol
CID 114630234
N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methyl-3-nitropyridin-2-amine
CID 103742736
N-(2-bicyclo[2.2.1]heptanyl)-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508020
3-bromo-4-methyl-N-(2-methylcycloheptyl)-5-nitropyridin-2-amine
CID 104508055
5-bromo-4-N-(3-methoxy-2,2-dimethylcyclobutyl)-6-N-methylpyrimidine-4,6-diamine
CID 114121042
3-bromo-N-(2,2-dimethyloxan-4-yl)-4-methyl-5-nitropyridin-2-amine
CID 104508124
3-bromo-N-(2-cyclopropyloxolan-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104576505
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
2-N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methylpyridine-2,3-diamine
CID 114118689
3-bromo-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507914
3-bromo-N-(1,1-dioxothian-3-yl)-4-methyl-5-nitropyridin-2-amine
CID 104507999
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine?
The IUPAC name of 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine (CID 104576469) is 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine is COC1CC(Nc2ncc([N+](=O)[O-])c(C)c2Br)C1(C)C.
What is the InChIKey of 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine?
The InChIKey is MNSONILCBFOUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-7-8(17(18)19)6-15-12(11(7)14)16-9-5-10(20-4)13(9,2)3/h6,9-10H,5H2,1-4H3,(H,15,16).
What are the key properties of 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine?
3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine has a molecular weight of 344.21 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 104576469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).