N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine

C17H28N2O — CID 79781294

IUPACN-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC2CCC(C)C(C)C2)cn1
InChIInChI=1S/C17H28N2O/c1-4-9-18-11-15-6-8-17(12-19-15)20-16-7-5-13(2)14(3)10-16/h6,8,12-14,16,18H,4-5,7,9-11H2,1-3H3
InChIKeyJTKWYPQDCKZVBE-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.78
Rot. Bonds6

About N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine

N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine (PubChem CID 79781294) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine
PubChem CID79781294
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC2CCC(C)C(C)C2)cn1
InChIInChI=1S/C17H28N2O/c1-4-9-18-11-15-6-8-17(12-19-15)20-16-7-5-13(2)14(3)10-16/h6,8,12-14,16,18H,4-5,7,9-11H2,1-3H3
InChIKeyJTKWYPQDCKZVBE-UHFFFAOYSA-N
XLogP3.78
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine (CID 79781294) is N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine is CCCNCc1ccc(OC2CCC(C)C(C)C2)cn1.
What is the InChIKey of N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is JTKWYPQDCKZVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-9-18-11-15-6-8-17(12-19-15)20-16-7-5-13(2)14(3)10-16/h6,8,12-14,16,18H,4-5,7,9-11H2,1-3H3.
What are the key properties of N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine?
N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethylcyclohexyl)oxy-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 79781294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).