1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid

C19H29NO7 — CID 117068857

IUPAC1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
SMILESCCCC(=O)c1ccccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO3.C2H2O4/c1-5-8-15(20)14-9-6-7-10-16(14)21-12-13(19)11-18-17(2,3)4;3-1(4)2(5)6/h6-7,9-10,13,18-19H,5,8,11-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOXBQPOVNZFZOQY-UHFFFAOYSA-N
MW383.44 g/mol
LogP1.95
Rot. Bonds8

About 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid

1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid (PubChem CID 117068857) has the molecular formula C19H29NO7 and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid.

Molecular Properties

Compound Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
PubChem CID117068857
Molecular FormulaC19H29NO7
Molecular Weight383.44 g/mol
Exact Mass383.19
IUPAC Name1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
SMILESCCCC(=O)c1ccccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C17H27NO3.C2H2O4/c1-5-8-15(20)14-9-6-7-10-16(14)21-12-13(19)11-18-17(2,3)4;3-1(4)2(5)6/h6-7,9-10,13,18-19H,5,8,11-12H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyOXBQPOVNZFZOQY-UHFFFAOYSA-N
XLogP1.95
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one
CID 1353740
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-phenylpropan-1-one chloride
CID 53346768
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-(1H-indol-4-yl)propan-1-one
CID 3066297
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
4-[3-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-oxopropyl]-1,3-dihydroindol-2-one
CID 3066299
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
ethyl N-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]carbamate;hydrochloride
CID 15566893
2-[3-(tert-butylamino)-2-hydroxypropoxy]-N-indol-1-ylbenzamide
CID 54435881
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
methyl 2-[3-[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-2-hydroxypropoxy]benzoate
CID 13040919

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid?
The IUPAC name of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid (CID 117068857) is 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid.
What is the SMILES notation for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid?
The canonical SMILES for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid is CCCC(=O)c1ccccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid?
The InChIKey is OXBQPOVNZFZOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3.C2H2O4/c1-5-8-15(20)14-9-6-7-10-16(14)21-12-13(19)11-18-17(2,3)4;3-1(4)2(5)6/h6-7,9-10,13,18-19H,5,8,11-12H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid?
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid has a molecular weight of 383.44 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid is sourced from PubChem (CID 117068857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).