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

C16H24N2O6 — CID 14839763

IUPAC[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate
SMILESCC(C)(C)NCC(O)COc1cccc2c1OCC(O[N+](=O)[O-])C2
InChIInChI=1S/C16H24N2O6/c1-16(2,3)17-8-12(19)9-22-14-6-4-5-11-7-13(24-18(20)21)10-23-15(11)14/h4-6,12-13,17,19H,7-10H2,1-3H3
InChIKeyGOPCFCXTHDGOIW-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.33
Rot. Bonds7

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

[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate (PubChem CID 14839763) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is [8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate.

Molecular Properties

Compound Name[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate
PubChem CID14839763
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate
SMILESCC(C)(C)NCC(O)COc1cccc2c1OCC(O[N+](=O)[O-])C2
InChIInChI=1S/C16H24N2O6/c1-16(2,3)17-8-12(19)9-22-14-6-4-5-11-7-13(24-18(20)21)10-23-15(11)14/h4-6,12-13,17,19H,7-10H2,1-3H3
InChIKeyGOPCFCXTHDGOIW-UHFFFAOYSA-N
XLogP1.33
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol
CID 14839765
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
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
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954
[(3R)-3-nitrooxy-3,4-dihydro-2H-chromen-8-yl] 2-(methanesulfonamido)-3-phenylpropanoate
CID 70380330
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
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
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
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-yl] nitrate?
The IUPAC name of [8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate (CID 14839763) is [8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate.
What is the SMILES notation for [8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate?
The canonical SMILES for [8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate is CC(C)(C)NCC(O)COc1cccc2c1OCC(O[N+](=O)[O-])C2.
What is the InChIKey of [8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate?
The InChIKey is GOPCFCXTHDGOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-16(2,3)17-8-12(19)9-22-14-6-4-5-11-7-13(24-18(20)21)10-23-15(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-yl] nitrate?
[8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate has a molecular weight of 340.38 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-yl] nitrate is sourced from PubChem (CID 14839763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).