1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol

C16H28N2O2 — CID 63306347

IUPAC1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol
SMILESCc1cccnc1CNCC(O)COCCCC(C)C
InChIInChI=1S/C16H28N2O2/c1-13(2)6-5-9-20-12-15(19)10-17-11-16-14(3)7-4-8-18-16/h4,7-8,13,15,17,19H,5-6,9-12H2,1-3H3
InChIKeyLUQSCTXYZYWMHM-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.29
Rot. Bonds10

About 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol

1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol (PubChem CID 63306347) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol
PubChem CID63306347
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol
SMILESCc1cccnc1CNCC(O)COCCCC(C)C
InChIInChI=1S/C16H28N2O2/c1-13(2)6-5-9-20-12-15(19)10-17-11-16-14(3)7-4-8-18-16/h4,7-8,13,15,17,19H,5-6,9-12H2,1-3H3
InChIKeyLUQSCTXYZYWMHM-UHFFFAOYSA-N
XLogP2.29
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
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 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol?
The IUPAC name of 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol (CID 63306347) is 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol.
What is the SMILES notation for 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol?
The canonical SMILES for 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol is Cc1cccnc1CNCC(O)COCCCC(C)C.
What is the InChIKey of 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol?
The InChIKey is LUQSCTXYZYWMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-13(2)6-5-9-20-12-15(19)10-17-11-16-14(3)7-4-8-18-16/h4,7-8,13,15,17,19H,5-6,9-12H2,1-3H3.
What are the key properties of 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol?
1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol has a molecular weight of 280.41 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentoxy)-3-[(3-methyl-2-pyridinyl)methylamino]propan-2-ol is sourced from PubChem (CID 63306347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).