1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride

C17H31ClNO2- — CID 21236685

IUPAC1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride
SMILESCC(C)(C)NCC(O)COC1C2CC3CC(C2)CC1C3.[Cl-]
InChIInChI=1S/C17H31NO2.ClH/c1-17(2,3)18-9-15(19)10-20-16-13-5-11-4-12(7-13)8-14(16)6-11;/h11-16,18-19H,4-10H2,1-3H3;1H/p-1
InChIKeyOQPWVWMEEOIDFR-UHFFFAOYSA-M
MW316.89 g/mol
LogP-0.42
Rot. Bonds5

About 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride

1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride (PubChem CID 21236685) has the molecular formula C17H31ClNO2- and a molecular weight of 316.89 g/mol. Its IUPAC name is 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride.

Molecular Properties

Compound Name1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride
PubChem CID21236685
Molecular FormulaC17H31ClNO2-
Molecular Weight316.89 g/mol
Exact Mass316.20
IUPAC Name1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride
SMILESCC(C)(C)NCC(O)COC1C2CC3CC(C2)CC1C3.[Cl-]
InChIInChI=1S/C17H31NO2.ClH/c1-17(2,3)18-9-15(19)10-20-16-13-5-11-4-12(7-13)8-14(16)6-11;/h11-16,18-19H,4-10H2,1-3H3;1H/p-1
InChIKeyOQPWVWMEEOIDFR-UHFFFAOYSA-M
XLogP-0.42
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.89
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride?
The IUPAC name of 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride (CID 21236685) is 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride.
What is the SMILES notation for 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride?
The canonical SMILES for 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride is CC(C)(C)NCC(O)COC1C2CC3CC(C2)CC1C3.[Cl-].
What is the InChIKey of 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride?
The InChIKey is OQPWVWMEEOIDFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H31NO2.ClH/c1-17(2,3)18-9-15(19)10-20-16-13-5-11-4-12(7-13)8-14(16)6-11;/h11-16,18-19H,4-10H2,1-3H3;1H/p-1.
What are the key properties of 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride?
1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride has a molecular weight of 316.89 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyloxy)-3-(tert-butylamino)propan-2-ol chloride is sourced from PubChem (CID 21236685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).