N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine

C14H21N3O3 — CID 115321551

IUPACN-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine
SMILESCOc1ccc([N+](=O)[O-])c(NC2CCC(C)(C)CC2)n1
InChIInChI=1S/C14H21N3O3/c1-14(2)8-6-10(7-9-14)15-13-11(17(18)19)4-5-12(16-13)20-3/h4-5,10H,6-9H2,1-3H3,(H,15,16)
InChIKeyINESFBCVXGUGAO-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.38
Rot. Bonds4

About N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine

N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine (PubChem CID 115321551) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine
PubChem CID115321551
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine
SMILESCOc1ccc([N+](=O)[O-])c(NC2CCC(C)(C)CC2)n1
InChIInChI=1S/C14H21N3O3/c1-14(2)8-6-10(7-9-14)15-13-11(17(18)19)4-5-12(16-13)20-3/h4-5,10H,6-9H2,1-3H3,(H,15,16)
InChIKeyINESFBCVXGUGAO-UHFFFAOYSA-N
XLogP3.38
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.38
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine?
The IUPAC name of N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine (CID 115321551) is N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine.
What is the SMILES notation for N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine?
The canonical SMILES for N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine is COc1ccc([N+](=O)[O-])c(NC2CCC(C)(C)CC2)n1.
What is the InChIKey of N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine?
The InChIKey is INESFBCVXGUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2)8-6-10(7-9-14)15-13-11(17(18)19)4-5-12(16-13)20-3/h4-5,10H,6-9H2,1-3H3,(H,15,16).
What are the key properties of N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine?
N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine has a molecular weight of 279.34 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine is sourced from PubChem (CID 115321551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).