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

C17H27BrN2O — CID 64739927

IUPACN-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cnc1OC1CCC(C)C(C)C1
InChIInChI=1S/C17H27BrN2O/c1-4-7-19-10-14-9-15(18)11-20-17(14)21-16-6-5-12(2)13(3)8-16/h9,11-13,16,19H,4-8,10H2,1-3H3
InChIKeyUDCJDGLNAAVJGI-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.55
Rot. Bonds6

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

N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine (PubChem CID 64739927) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine
PubChem CID64739927
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)cnc1OC1CCC(C)C(C)C1
InChIInChI=1S/C17H27BrN2O/c1-4-7-19-10-14-9-15(18)11-20-17(14)21-16-6-5-12(2)13(3)8-16/h9,11-13,16,19H,4-8,10H2,1-3H3
InChIKeyUDCJDGLNAAVJGI-UHFFFAOYSA-N
XLogP4.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.55
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-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine (CID 64739927) is N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cc(Br)cnc1OC1CCC(C)C(C)C1.
What is the InChIKey of N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is UDCJDGLNAAVJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-4-7-19-10-14-9-15(18)11-20-17(14)21-16-6-5-12(2)13(3)8-16/h9,11-13,16,19H,4-8,10H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine?
N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 355.32 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(3,4-dimethylcyclohexyl)oxy-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 64739927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).