2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride

C13H20ClN3O5 — CID 70499880

IUPAC2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride
SMILESCCC(N)C(=O)Nc1cc(OCCO[N+](=O)[O-])ccc1C.Cl
InChIInChI=1S/C13H19N3O5.ClH/c1-3-11(14)13(17)15-12-8-10(5-4-9(12)2)20-6-7-21-16(18)19;/h4-5,8,11H,3,6-7,14H2,1-2H3,(H,15,17);1H
InChIKeyNIMHISSYARIKCF-UHFFFAOYSA-N
MW333.77 g/mol
LogP1.68
Rot. Bonds8

About 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride

2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride (PubChem CID 70499880) has the molecular formula C13H20ClN3O5 and a molecular weight of 333.77 g/mol. Its IUPAC name is 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride
PubChem CID70499880
Molecular FormulaC13H20ClN3O5
Molecular Weight333.77 g/mol
Exact Mass333.11
IUPAC Name2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride
SMILESCCC(N)C(=O)Nc1cc(OCCO[N+](=O)[O-])ccc1C.Cl
InChIInChI=1S/C13H19N3O5.ClH/c1-3-11(14)13(17)15-12-8-10(5-4-9(12)2)20-6-7-21-16(18)19;/h4-5,8,11H,3,6-7,14H2,1-2H3,(H,15,17);1H
InChIKeyNIMHISSYARIKCF-UHFFFAOYSA-N
XLogP1.68
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-N-(2-methyl-5-methylsulfonylphenyl)butanamide
CID 43703439
2-amino-3-methoxy-N-(5-methoxy-2-methylphenyl)propanamide
CID 114252735
(2S)-2-amino-N-(5-fluoro-2-methylphenyl)butanamide
CID 79025044
(2S)-2-amino-N-[2-methyl-5-(propanoylamino)phenyl]butanamide
CID 79025428
2-[3-[(2-aminoacetyl)amino]-4-methoxyphenoxy]ethyl nitrate
CID 13455673
(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
3-[[(2S)-2-aminobutanoyl]amino]-N,N,4-trimethylbenzamide
CID 79024817
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride
CID 70499590
2-[3-(3-aminopropanoylamino)-4-methoxyphenoxy]ethyl nitrate
CID 70489760
(2S)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)butanamide
CID 79024477

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride?
The IUPAC name of 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride (CID 70499880) is 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride.
What is the SMILES notation for 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride?
The canonical SMILES for 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride is CCC(N)C(=O)Nc1cc(OCCO[N+](=O)[O-])ccc1C.Cl.
What is the InChIKey of 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride?
The InChIKey is NIMHISSYARIKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5.ClH/c1-3-11(14)13(17)15-12-8-10(5-4-9(12)2)20-6-7-21-16(18)19;/h4-5,8,11H,3,6-7,14H2,1-2H3,(H,15,17);1H.
What are the key properties of 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride?
2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride has a molecular weight of 333.77 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride is sourced from PubChem (CID 70499880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).