1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid

C21H36N2O7 — CID 24905848

IUPAC1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
SMILESCOc1cc(CNC(C)(C)C)ccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C19H34N2O3.C2H2O4/c1-18(2,3)20-11-14-8-9-16(17(10-14)23-7)24-13-15(22)12-21-19(4,5)6;3-1(4)2(5)6/h8-10,15,20-22H,11-13H2,1-7H3;(H,3,4)(H,5,6)
InChIKeyBCUHXTZMDGJKNM-UHFFFAOYSA-N
MW428.53 g/mol
LogP1.87
Rot. Bonds8

About 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid

1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid (PubChem CID 24905848) has the molecular formula C21H36N2O7 and a molecular weight of 428.53 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
PubChem CID24905848
Molecular FormulaC21H36N2O7
Molecular Weight428.53 g/mol
Exact Mass428.25
IUPAC Name1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
SMILESCOc1cc(CNC(C)(C)C)ccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O
InChIInChI=1S/C19H34N2O3.C2H2O4/c1-18(2,3)20-11-14-8-9-16(17(10-14)23-7)24-13-15(22)12-21-19(4,5)6;3-1(4)2(5)6/h8-10,15,20-22H,11-13H2,1-7H3;(H,3,4)(H,5,6)
InChIKeyBCUHXTZMDGJKNM-UHFFFAOYSA-N
XLogP1.87
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol
CID 63055789
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
2-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]-N-methylacetamide
CID 63000645
methyl 3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propanoate
CID 63950315
2-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]-N-methylpropanamide
CID 63057094
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
CID 2441770
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 60760640
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-chlorobenzoic acid;hydrochloride
CID 139024800
3-[(3,4-dimethoxyphenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265256
N-[(3-methoxy-4-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847727

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid?
The IUPAC name of 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid (CID 24905848) is 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid.
What is the SMILES notation for 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid?
The canonical SMILES for 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid is COc1cc(CNC(C)(C)C)ccc1OCC(O)CNC(C)(C)C.O=C(O)C(=O)O.
What is the InChIKey of 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid?
The InChIKey is BCUHXTZMDGJKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O3.C2H2O4/c1-18(2,3)20-11-14-8-9-16(17(10-14)23-7)24-13-15(22)12-21-19(4,5)6;3-1(4)2(5)6/h8-10,15,20-22H,11-13H2,1-7H3;(H,3,4)(H,5,6).
What are the key properties of 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid?
1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid has a molecular weight of 428.53 g/mol, XLogP of 1.87, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid is sourced from PubChem (CID 24905848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).