1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride

C17H30ClNO3 — CID 12005829

IUPAC1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
SMILESCCc1ccc(OCCOCC(O)CNC(C)(C)C)cc1.Cl
InChIInChI=1S/C17H29NO3.ClH/c1-5-14-6-8-16(9-7-14)21-11-10-20-13-15(19)12-18-17(2,3)4;/h6-9,15,18-19H,5,10-13H2,1-4H3;1H
InChIKeyLCUDSMAQPNGGRB-UHFFFAOYSA-N
MW331.88 g/mol
LogP2.82
Rot. Bonds9

About 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride

1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride (PubChem CID 12005829) has the molecular formula C17H30ClNO3 and a molecular weight of 331.88 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
PubChem CID12005829
Molecular FormulaC17H30ClNO3
Molecular Weight331.88 g/mol
Exact Mass331.19
IUPAC Name1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
SMILESCCc1ccc(OCCOCC(O)CNC(C)(C)C)cc1.Cl
InChIInChI=1S/C17H29NO3.ClH/c1-5-14-6-8-16(9-7-14)21-11-10-20-13-15(19)12-18-17(2,3)4;/h6-9,15,18-19H,5,10-13H2,1-4H3;1H
InChIKeyLCUDSMAQPNGGRB-UHFFFAOYSA-N
XLogP2.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.88
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588
(2R)-1-(cyclopentylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 70674125
3-[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]-2,3-dimethylbutan-2-ol
CID 106190087
1-[2-(4-ethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 16807098
[(2R)-butan-2-yl]-[(2S)-3-[2-(4-ethylphenoxy)ethoxy]-2-hydroxypropyl]azanium
CID 7165393
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
1-[bis(2-hydroxyethyl)amino]-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol chloride
CID 53347350
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(4-ethylphenoxy)-3-(methylamino)propan-2-ol
CID 43188012
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride?
The IUPAC name of 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride (CID 12005829) is 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride is CCc1ccc(OCCOCC(O)CNC(C)(C)C)cc1.Cl.
What is the InChIKey of 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride?
The InChIKey is LCUDSMAQPNGGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3.ClH/c1-5-14-6-8-16(9-7-14)21-11-10-20-13-15(19)12-18-17(2,3)4;/h6-9,15,18-19H,5,10-13H2,1-4H3;1H.
What are the key properties of 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride?
1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride has a molecular weight of 331.88 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride is sourced from PubChem (CID 12005829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).