4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate

C19H31N3O6 — CID 70462566

IUPAC4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate
SMILESCC(C)NCC(O)COc1ccc(CC(=O)N(C)CCCCO[N+](=O)[O-])cc1
InChIInChI=1S/C19H31N3O6/c1-15(2)20-13-17(23)14-27-18-8-6-16(7-9-18)12-19(24)21(3)10-4-5-11-28-22(25)26/h6-9,15,17,20,23H,4-5,10-14H2,1-3H3
InChIKeyDXKQCUIKWKEAJG-UHFFFAOYSA-N
MW397.47 g/mol
LogP1.41
Rot. Bonds14

About 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate

4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate (PubChem CID 70462566) has the molecular formula C19H31N3O6 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate.

Molecular Properties

Compound Name4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate
PubChem CID70462566
Molecular FormulaC19H31N3O6
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Name4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate
SMILESCC(C)NCC(O)COc1ccc(CC(=O)N(C)CCCCO[N+](=O)[O-])cc1
InChIInChI=1S/C19H31N3O6/c1-15(2)20-13-17(23)14-27-18-8-6-16(7-9-18)12-19(24)21(3)10-4-5-11-28-22(25)26/h6-9,15,17,20,23H,4-5,10-14H2,1-3H3
InChIKeyDXKQCUIKWKEAJG-UHFFFAOYSA-N
XLogP1.41
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 51.41
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

3-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]propyl nitrate
CID 70353614
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
2-[[2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]acetyl]amino]ethyl nitrate
CID 70353310
[3-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl nitrate
CID 13376602
1-(4-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 10587787
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate?
The IUPAC name of 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate (CID 70462566) is 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate.
What is the SMILES notation for 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate?
The canonical SMILES for 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate is CC(C)NCC(O)COc1ccc(CC(=O)N(C)CCCCO[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate?
The InChIKey is DXKQCUIKWKEAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O6/c1-15(2)20-13-17(23)14-27-18-8-6-16(7-9-18)12-19(24)21(3)10-4-5-11-28-22(25)26/h6-9,15,17,20,23H,4-5,10-14H2,1-3H3.
What are the key properties of 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate?
4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate has a molecular weight of 397.47 g/mol, XLogP of 1.41, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetyl]-methylamino]butyl nitrate is sourced from PubChem (CID 70462566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).