8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one

C17H23NO5 — CID 5074604

IUPAC8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1OCC(O)CNC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)18-9-12(19)10-22-16-13(21-4)7-5-11-6-8-14(20)23-15(11)16/h5-8,12,18-19H,9-10H2,1-4H3
InChIKeyTZAIMPQQYHQKMK-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.93
Rot. Bonds6

About 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one

8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one (PubChem CID 5074604) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one.

Molecular Properties

Compound Name8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one
PubChem CID5074604
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one
SMILESCOc1ccc2ccc(=O)oc2c1OCC(O)CNC(C)(C)C
InChIInChI=1S/C17H23NO5/c1-17(2,3)18-9-12(19)10-22-16-13(21-4)7-5-11-6-8-14(20)23-15(11)16/h5-8,12,18-19H,9-10H2,1-4H3
InChIKeyTZAIMPQQYHQKMK-UHFFFAOYSA-N
XLogP1.93
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
CID 24905848
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
1-(tert-butylamino)-3-(2,3,4,5,6-pentafluorophenoxy)propan-2-ol
CID 115476032
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
CID 115475970
N-tert-butyl-3-(2,6-dimethoxyphenoxy)-2-methylpropan-1-amine
CID 62451084
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
9-[(2R)-3-chloro-2-hydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
CID 91885198
1-[2-[(tert-butylamino)methyl]-6-methoxyphenoxy]-3-methoxypropan-2-ol
CID 63929615

Frequently Asked Questions

What is the IUPAC name of 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one?
The IUPAC name of 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one (CID 5074604) is 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one.
What is the SMILES notation for 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one?
The canonical SMILES for 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one is COc1ccc2ccc(=O)oc2c1OCC(O)CNC(C)(C)C.
What is the InChIKey of 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one?
The InChIKey is TZAIMPQQYHQKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2,3)18-9-12(19)10-22-16-13(21-4)7-5-11-6-8-14(20)23-15(11)16/h5-8,12,18-19H,9-10H2,1-4H3.
What are the key properties of 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one?
8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one has a molecular weight of 321.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(tert-butylamino)-2-hydroxypropoxy]-7-methoxychromen-2-one is sourced from PubChem (CID 5074604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).