1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol

C17H38N2O4 — CID 90250386

IUPAC1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol
SMILESCCN(CC)CC(O)COCCCCN(C)C(O)OC(C)(C)C
InChIInChI=1S/C17H38N2O4/c1-7-19(8-2)13-15(20)14-22-12-10-9-11-18(6)16(21)23-17(3,4)5/h15-16,20-21H,7-14H2,1-6H3
InChIKeyLCMFKKQQUTZCSP-UHFFFAOYSA-N
MW334.50 g/mol
LogP1.51
Rot. Bonds13

About 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol

1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol (PubChem CID 90250386) has the molecular formula C17H38N2O4 and a molecular weight of 334.50 g/mol. Its IUPAC name is 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol.

Molecular Properties

Compound Name1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol
PubChem CID90250386
Molecular FormulaC17H38N2O4
Molecular Weight334.50 g/mol
Exact Mass334.28
IUPAC Name1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol
SMILESCCN(CC)CC(O)COCCCCN(C)C(O)OC(C)(C)C
InChIInChI=1S/C17H38N2O4/c1-7-19(8-2)13-15(20)14-22-12-10-9-11-18(6)16(21)23-17(3,4)5/h15-16,20-21H,7-14H2,1-6H3
InChIKeyLCMFKKQQUTZCSP-UHFFFAOYSA-N
XLogP1.51
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol?
The IUPAC name of 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol (CID 90250386) is 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol.
What is the SMILES notation for 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol?
The canonical SMILES for 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol is CCN(CC)CC(O)COCCCCN(C)C(O)OC(C)(C)C.
What is the InChIKey of 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol?
The InChIKey is LCMFKKQQUTZCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H38N2O4/c1-7-19(8-2)13-15(20)14-22-12-10-9-11-18(6)16(21)23-17(3,4)5/h15-16,20-21H,7-14H2,1-6H3.
What are the key properties of 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol?
1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol has a molecular weight of 334.50 g/mol, XLogP of 1.51, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)-3-[4-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-methylamino]butoxy]propan-2-ol is sourced from PubChem (CID 90250386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).