8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol

C16H25NO4 — CID 14839765

IUPAC8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol
SMILESCC(C)(C)NCC(O)COc1cccc2c1OCC(O)C2
InChIInChI=1S/C16H25NO4/c1-16(2,3)17-8-13(19)10-20-14-6-4-5-11-7-12(18)9-21-15(11)14/h4-6,12-13,17-19H,7-10H2,1-3H3
InChIKeyLNMDXRZXVPDHFH-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.11
Rot. Bonds5

About 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol

8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol (PubChem CID 14839765) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol.

Molecular Properties

Compound Name8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol
PubChem CID14839765
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol
SMILESCC(C)(C)NCC(O)COc1cccc2c1OCC(O)C2
InChIInChI=1S/C16H25NO4/c1-16(2,3)17-8-13(19)10-20-14-6-4-5-11-7-12(18)9-21-15(11)14/h4-6,12-13,17-19H,7-10H2,1-3H3
InChIKeyLNMDXRZXVPDHFH-UHFFFAOYSA-N
XLogP1.11
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate
CID 14839763
5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 76973216
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-2H-chromene-3,4-diol
CID 10447333
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
1-(tert-butylamino)-3-(3-chloro-2-fluorophenoxy)propan-2-ol
CID 116688883
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 90672691
5-[3-(tert-butylamino)-2-hydroxypropoxy]-1-propan-2-yl-3,4-dihydroquinolin-2-one
CID 135213483
1-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]anthracene-9,10-dione
CID 97356918
1-(tert-butylamino)-3-(6,7,8,9-tetrahydrodibenzofuran-4-yloxy)propan-2-ol;hydrochloride
CID 13332767
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522

Frequently Asked Questions

What is the IUPAC name of 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol?
The IUPAC name of 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol (CID 14839765) is 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol.
What is the SMILES notation for 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol?
The canonical SMILES for 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol is CC(C)(C)NCC(O)COc1cccc2c1OCC(O)C2.
What is the InChIKey of 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol?
The InChIKey is LNMDXRZXVPDHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-16(2,3)17-8-13(19)10-20-14-6-4-5-11-7-12(18)9-21-15(11)14/h4-6,12-13,17-19H,7-10H2,1-3H3.
What are the key properties of 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol?
8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol has a molecular weight of 295.38 g/mol, XLogP of 1.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol is sourced from PubChem (CID 14839765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).