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

C17H28N2O — CID 114342312

IUPACN-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(OC2CCC(C)(C)CC2)c1
InChIInChI=1S/C17H28N2O/c1-4-10-18-13-14-7-11-19-16(12-14)20-15-5-8-17(2,3)9-6-15/h7,11-12,15,18H,4-6,8-10,13H2,1-3H3
InChIKeyRRWIQSUHKPLDIX-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.93
Rot. Bonds6

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

N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine (PubChem CID 114342312) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine
PubChem CID114342312
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccnc(OC2CCC(C)(C)CC2)c1
InChIInChI=1S/C17H28N2O/c1-4-10-18-13-14-7-11-19-16(12-14)20-15-5-8-17(2,3)9-6-15/h7,11-12,15,18H,4-6,8-10,13H2,1-3H3
InChIKeyRRWIQSUHKPLDIX-UHFFFAOYSA-N
XLogP3.93
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 ≤ 53.93
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-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine (CID 114342312) is N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine is CCCNCc1ccnc(OC2CCC(C)(C)CC2)c1.
What is the InChIKey of N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is RRWIQSUHKPLDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-4-10-18-13-14-7-11-19-16(12-14)20-15-5-8-17(2,3)9-6-15/h7,11-12,15,18H,4-6,8-10,13H2,1-3H3.
What are the key properties of N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine?
N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4,4-dimethylcyclohexyl)oxy-4-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 114342312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).