2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate

C17H27N3O6 — CID 70353310

IUPAC2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate
SMILESCC(C)(C)NCC(O)COc1ccc(CC(=O)NCCO[N+](=O)[O-])cc1
InChIInChI=1S/C17H27N3O6/c1-17(2,3)19-11-14(21)12-25-15-6-4-13(5-7-15)10-16(22)18-8-9-26-20(23)24/h4-7,14,19,21H,8-12H2,1-3H3,(H,18,22)
InChIKeyLQABXDDMZMRUDA-UHFFFAOYSA-N
MW369.42 g/mol
LogP0.68
Rot. Bonds11

About 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate

2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate (PubChem CID 70353310) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate
PubChem CID70353310
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate
SMILESCC(C)(C)NCC(O)COc1ccc(CC(=O)NCCO[N+](=O)[O-])cc1
InChIInChI=1S/C17H27N3O6/c1-17(2,3)19-11-14(21)12-25-15-6-4-13(5-7-15)10-16(22)18-8-9-26-20(23)24/h4-7,14,19,21H,8-12H2,1-3H3,(H,18,22)
InChIKeyLQABXDDMZMRUDA-UHFFFAOYSA-N
XLogP0.68
TPSA122.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 50.68
H-Bond Donors ≤ 53
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-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
2-[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]anilino]-2-oxoethyl]sulfinylethyl nitrate
CID 70353112
[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
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 13376596
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
[4-[[2-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutyl] nitrate
CID 70399881
3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate
CID 70353614
1-butyl-3-[4-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]phenyl]urea
CID 129396086
4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate
CID 70462566

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate?
The IUPAC name of 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate (CID 70353310) is 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate?
The canonical SMILES for 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate is CC(C)(C)NCC(O)COc1ccc(CC(=O)NCCO[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate?
The InChIKey is LQABXDDMZMRUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O6/c1-17(2,3)19-11-14(21)12-25-15-6-4-13(5-7-15)10-16(22)18-8-9-26-20(23)24/h4-7,14,19,21H,8-12H2,1-3H3,(H,18,22).
What are the key properties of 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate?
2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate has a molecular weight of 369.42 g/mol, XLogP of 0.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate is sourced from PubChem (CID 70353310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).