1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride

C23H50ClNO2 — CID 3067045

IUPAC1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCOCC(O)CNC(C)(C)C.Cl
InChIInChI=1S/C23H49NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-22(25)20-24-23(2,3)4;/h22,24-25H,5-21H2,1-4H3;1H
InChIKeyCKHRCQXVOBEBJN-UHFFFAOYSA-N
MW408.11 g/mol
LogP6.66
Rot. Bonds19

About 1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride

1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride (PubChem CID 3067045) has the molecular formula C23H50ClNO2 and a molecular weight of 408.11 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride
PubChem CID3067045
Molecular FormulaC23H50ClNO2
Molecular Weight408.11 g/mol
Exact Mass407.35
IUPAC Name1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride
SMILESCCCCCCCCCCCCCCCCOCC(O)CNC(C)(C)C.Cl
InChIInChI=1S/C23H49NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-22(25)20-24-23(2,3)4;/h22,24-25H,5-21H2,1-4H3;1H
InChIKeyCKHRCQXVOBEBJN-UHFFFAOYSA-N
XLogP6.66
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.11
LogP ≤ 56.66
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-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride?
The IUPAC name of 1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride (CID 3067045) is 1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride?
The canonical SMILES for 1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride is CCCCCCCCCCCCCCCCOCC(O)CNC(C)(C)C.Cl.
What is the InChIKey of 1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride?
The InChIKey is CKHRCQXVOBEBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO2.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-22(25)20-24-23(2,3)4;/h22,24-25H,5-21H2,1-4H3;1H.
What are the key properties of 1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride?
1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride has a molecular weight of 408.11 g/mol, XLogP of 6.66, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-hexadecoxypropan-2-ol;hydrochloride is sourced from PubChem (CID 3067045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).