1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate

C13H19N3O6 — CID 70489856

IUPAC1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate
SMILESCOc1ccc(OCC(C)O[N+](=O)[O-])cc1NC(=O)C(C)N
InChIInChI=1S/C13H19N3O6/c1-8(22-16(18)19)7-21-10-4-5-12(20-3)11(6-10)15-13(17)9(2)14/h4-6,8-9H,7,14H2,1-3H3,(H,15,17)
InChIKeyVNROMUDNXUXKTF-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.96
Rot. Bonds8

About 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate

1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate (PubChem CID 70489856) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate.

Molecular Properties

Compound Name1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate
PubChem CID70489856
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Name1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate
SMILESCOc1ccc(OCC(C)O[N+](=O)[O-])cc1NC(=O)C(C)N
InChIInChI=1S/C13H19N3O6/c1-8(22-16(18)19)7-21-10-4-5-12(20-3)11(6-10)15-13(17)9(2)14/h4-6,8-9H,7,14H2,1-3H3,(H,15,17)
InChIKeyVNROMUDNXUXKTF-UHFFFAOYSA-N
XLogP0.96
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.96
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

(2S)-2-amino-N-(2-methoxy-5-methylphenyl)propanamide
CID 22690513
(2S)-2-amino-N-(5-chloro-2-methoxyphenyl)propanamide;hydrochloride
CID 119262144
(2S)-2-amino-N-(5-bromo-2-methoxyphenyl)propanamide;hydrochloride
CID 119292528
2-amino-N-(5-tert-butyl-2-methoxyphenyl)propanamide
CID 43424856
2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
CID 13455673
N-(5-acetamido-2-methoxyphenyl)-2-aminopropanamide;hydrochloride
CID 119266368
2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate
CID 70489760
2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
2-amino-N-(2,5-dimethoxyphenyl)-3,3-dimethylbutanamide
CID 76892238
2-amino-N-(2,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119263329
(2R)-2-amino-N-[5-[1-(3,5-dimethoxyphenyl)ethenyl]-2-methoxyphenyl]propanamide
CID 70327472
(2R)-2-amino-N-(2-iodo-5-methoxyphenyl)propanamide
CID 119307887

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate?
The IUPAC name of 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate (CID 70489856) is 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate.
What is the SMILES notation for 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate?
The canonical SMILES for 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate is COc1ccc(OCC(C)O[N+](=O)[O-])cc1NC(=O)C(C)N.
What is the InChIKey of 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate?
The InChIKey is VNROMUDNXUXKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-8(22-16(18)19)7-21-10-4-5-12(20-3)11(6-10)15-13(17)9(2)14/h4-6,8-9H,7,14H2,1-3H3,(H,15,17).
What are the key properties of 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate?
1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate has a molecular weight of 313.31 g/mol, XLogP of 0.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopropanoylamino)-4-methoxyphenoxy]propan-2-yl nitrate is sourced from PubChem (CID 70489856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).