[2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine

C15H22N2O3 — CID 115981677

IUPAC[2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine
SMILESCc1cc(OCC2CCCCC2CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-11-6-14(17(18)19)8-15(7-11)20-10-13-5-3-2-4-12(13)9-16/h6-8,12-13H,2-5,9-10,16H2,1H3
InChIKeyKOBTVAOFRUOKMC-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.05
Rot. Bonds5

About [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine

[2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine (PubChem CID 115981677) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine
PubChem CID115981677
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name[2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine
SMILESCc1cc(OCC2CCCCC2CN)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O3/c1-11-6-14(17(18)19)8-15(7-11)20-10-13-5-3-2-4-12(13)9-16/h6-8,12-13H,2-5,9-10,16H2,1H3
InChIKeyKOBTVAOFRUOKMC-UHFFFAOYSA-N
XLogP3.05
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine?
The IUPAC name of [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine (CID 115981677) is [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine.
What is the SMILES notation for [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine?
The canonical SMILES for [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine is Cc1cc(OCC2CCCCC2CN)cc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine?
The InChIKey is KOBTVAOFRUOKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11-6-14(17(18)19)8-15(7-11)20-10-13-5-3-2-4-12(13)9-16/h6-8,12-13H,2-5,9-10,16H2,1H3.
What are the key properties of [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine?
[2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine has a molecular weight of 278.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine is sourced from PubChem (CID 115981677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).