1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

C18H34ClNO2 — CID 2769755

IUPAC1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(C)NCC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C18H33NO2.ClH/c1-13(2)19-11-17(20)12-21-4-3-18-8-14-5-15(9-18)7-16(6-14)10-18;/h13-17,19-20H,3-12H2,1-2H3;1H
InChIKeyKBXFPAASDZNEIK-UHFFFAOYSA-N
MW331.93 g/mol
LogP3.39
Rot. Bonds8

About 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride

1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (PubChem CID 2769755) has the molecular formula C18H34ClNO2 and a molecular weight of 331.93 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
PubChem CID2769755
Molecular FormulaC18H34ClNO2
Molecular Weight331.93 g/mol
Exact Mass331.23
IUPAC Name1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride
SMILESCC(C)NCC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C18H33NO2.ClH/c1-13(2)19-11-17(20)12-21-4-3-18-8-14-5-15(9-18)7-16(6-14)10-18;/h13-17,19-20H,3-12H2,1-2H3;1H
InChIKeyKBXFPAASDZNEIK-UHFFFAOYSA-N
XLogP3.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.93
LogP ≤ 53.39
H-Bond Donors ≤ 52
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 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The IUPAC name of 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride (CID 2769755) is 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is CC(C)NCC(O)COCCC12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
The InChIKey is KBXFPAASDZNEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2.ClH/c1-13(2)19-11-17(20)12-21-4-3-18-8-14-5-15(9-18)7-16(6-14)10-18;/h13-17,19-20H,3-12H2,1-2H3;1H.
What are the key properties of 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride?
1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride has a molecular weight of 331.93 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethoxy]-3-(propan-2-ylamino)propan-2-ol;hydrochloride is sourced from PubChem (CID 2769755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).