(5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine

C16H24N2O3 — CID 59879437

IUPAC(5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine
SMILESCOC1CC(N)C[C@@H](CCc2ccccc2)C1(C)[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-16(18(19)20)13(10-14(17)11-15(16)21-2)9-8-12-6-4-3-5-7-12/h3-7,13-15H,8-11,17H2,1-2H3/t13-,14?,15?,16?/m1/s1
InChIKeyWXFNNABWVJOOLM-JYLOXXHMSA-N
MW292.38 g/mol
LogP2.41
Rot. Bonds5

About (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine

(5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine (PubChem CID 59879437) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine.

Molecular Properties

Compound Name(5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine
PubChem CID59879437
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name(5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine
SMILESCOC1CC(N)C[C@@H](CCc2ccccc2)C1(C)[N+](=O)[O-]
InChIInChI=1S/C16H24N2O3/c1-16(18(19)20)13(10-14(17)11-15(16)21-2)9-8-12-6-4-3-5-7-12/h3-7,13-15H,8-11,17H2,1-2H3/t13-,14?,15?,16?/m1/s1
InChIKeyWXFNNABWVJOOLM-JYLOXXHMSA-N
XLogP2.41
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.41
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 (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine?
The IUPAC name of (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine (CID 59879437) is (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine.
What is the SMILES notation for (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine?
The canonical SMILES for (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine is COC1CC(N)C[C@@H](CCc2ccccc2)C1(C)[N+](=O)[O-].
What is the InChIKey of (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine?
The InChIKey is WXFNNABWVJOOLM-JYLOXXHMSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(18(19)20)13(10-14(17)11-15(16)21-2)9-8-12-6-4-3-5-7-12/h3-7,13-15H,8-11,17H2,1-2H3/t13-,14?,15?,16?/m1/s1.
What are the key properties of (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine?
(5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine has a molecular weight of 292.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-methoxy-4-methyl-4-nitro-5-(2-phenylethyl)cyclohexan-1-amine is sourced from PubChem (CID 59879437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).