2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate

C15H24N2O6 — CID 12848700

IUPAC2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
SMILESCC(C)(C)NCC(O)COc1ccc(OCCO[N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O6/c1-15(2,3)16-10-12(18)11-22-14-6-4-13(5-7-14)21-8-9-23-17(19)20/h4-7,12,16,18H,8-11H2,1-3H3
InChIKeyOGOJWFPYLJHEIC-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.40
Rot. Bonds10

About 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate

2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate (PubChem CID 12848700) has the molecular formula C15H24N2O6 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate.

Molecular Properties

Compound Name2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
PubChem CID12848700
Molecular FormulaC15H24N2O6
Molecular Weight328.37 g/mol
Exact Mass328.16
IUPAC Name2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
SMILESCC(C)(C)NCC(O)COc1ccc(OCCO[N+](=O)[O-])cc1
InChIInChI=1S/C15H24N2O6/c1-15(2,3)16-10-12(18)11-22-14-6-4-13(5-7-14)21-8-9-23-17(19)20/h4-7,12,16,18H,8-11H2,1-3H3
InChIKeyOGOJWFPYLJHEIC-UHFFFAOYSA-N
XLogP1.40
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate
CID 70353310
2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate
CID 70353112
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
[4-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-cyano-4-oxobutyl] nitrate;hydrochloride
CID 70395154
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 12005829
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate?
The IUPAC name of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate (CID 12848700) is 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate.
What is the SMILES notation for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate?
The canonical SMILES for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate is CC(C)(C)NCC(O)COc1ccc(OCCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate?
The InChIKey is OGOJWFPYLJHEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O6/c1-15(2,3)16-10-12(18)11-22-14-6-4-13(5-7-14)21-8-9-23-17(19)20/h4-7,12,16,18H,8-11H2,1-3H3.
What are the key properties of 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate?
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate has a molecular weight of 328.37 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate is sourced from PubChem (CID 12848700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).