N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine

C15H25N3O — CID 62972131

IUPACN-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(N2CCCOC(C)C2)n1
InChIInChI=1S/C15H25N3O/c1-3-8-16-11-14-6-4-7-15(17-14)18-9-5-10-19-13(2)12-18/h4,6-7,13,16H,3,5,8-12H2,1-2H3
InChIKeyMLCQYAJFPBOVME-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.20
Rot. Bonds5

About N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine

N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine (PubChem CID 62972131) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine
PubChem CID62972131
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC NameN-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(N2CCCOC(C)C2)n1
InChIInChI=1S/C15H25N3O/c1-3-8-16-11-14-6-4-7-15(17-14)18-9-5-10-19-13(2)12-18/h4,6-7,13,16H,3,5,8-12H2,1-2H3
InChIKeyMLCQYAJFPBOVME-UHFFFAOYSA-N
XLogP2.20
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine (CID 62972131) is N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine is CCCNCc1cccc(N2CCCOC(C)C2)n1.
What is the InChIKey of N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine?
The InChIKey is MLCQYAJFPBOVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-3-8-16-11-14-6-4-7-15(17-14)18-9-5-10-19-13(2)12-18/h4,6-7,13,16H,3,5,8-12H2,1-2H3.
What are the key properties of N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine?
N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(2-methyl-1,4-oxazepan-4-yl)-2-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 62972131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).