1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol

C16H35NO3 — CID 123773254

IUPAC1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol
SMILESCC(C)(C)CC(COCC(O)CNCCO)C(C)(C)C
InChIInChI=1S/C16H35NO3/c1-15(2,3)9-13(16(4,5)6)11-20-12-14(19)10-17-7-8-18/h13-14,17-19H,7-12H2,1-6H3
InChIKeyFRXIAMFOCLVPGK-UHFFFAOYSA-N
MW289.46 g/mol
LogP2.04
Rot. Bonds9

About 1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol

1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol (PubChem CID 123773254) has the molecular formula C16H35NO3 and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol.

Molecular Properties

Compound Name1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol
PubChem CID123773254
Molecular FormulaC16H35NO3
Molecular Weight289.46 g/mol
Exact Mass289.26
IUPAC Name1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol
SMILESCC(C)(C)CC(COCC(O)CNCCO)C(C)(C)C
InChIInChI=1S/C16H35NO3/c1-15(2,3)9-13(16(4,5)6)11-20-12-14(19)10-17-7-8-18/h13-14,17-19H,7-12H2,1-6H3
InChIKeyFRXIAMFOCLVPGK-UHFFFAOYSA-N
XLogP2.04
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 52.04
H-Bond Donors ≤ 53
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-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol?
The IUPAC name of 1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol (CID 123773254) is 1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol.
What is the SMILES notation for 1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol?
The canonical SMILES for 1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol is CC(C)(C)CC(COCC(O)CNCCO)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol?
The InChIKey is FRXIAMFOCLVPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3/c1-15(2,3)9-13(16(4,5)6)11-20-12-14(19)10-17-7-8-18/h13-14,17-19H,7-12H2,1-6H3.
What are the key properties of 1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol?
1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol has a molecular weight of 289.46 g/mol, XLogP of 2.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-4,4-dimethylpentoxy)-3-(2-hydroxyethylamino)propan-2-ol is sourced from PubChem (CID 123773254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).