4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine

C12H18N2O3 — CID 43761490

IUPAC4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine
SMILESCC1CCC(NCc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C12H18N2O3/c1-9-2-4-10(5-3-9)13-8-11-6-7-12(17-11)14(15)16/h6-7,9-10,13H,2-5,8H2,1H3
InChIKeyMJZBYWFMSCGJLW-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.86
Rot. Bonds4

About 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine

4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine (PubChem CID 43761490) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine
PubChem CID43761490
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine
SMILESCC1CCC(NCc2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C12H18N2O3/c1-9-2-4-10(5-3-9)13-8-11-6-7-12(17-11)14(15)16/h6-7,9-10,13H,2-5,8H2,1H3
InChIKeyMJZBYWFMSCGJLW-UHFFFAOYSA-N
XLogP2.86
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.86
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 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine (CID 43761490) is 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine is CC1CCC(NCc2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine?
The InChIKey is MJZBYWFMSCGJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-2-4-10(5-3-9)13-8-11-6-7-12(17-11)14(15)16/h6-7,9-10,13H,2-5,8H2,1H3.
What are the key properties of 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine?
4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine has a molecular weight of 238.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(5-nitrofuran-2-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 43761490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).