6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride

C17H28ClN3O5 — CID 70499590

IUPAC6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride
SMILESCc1cc(OCCCCCCO[N+](=O)[O-])cc(C)c1NC(=O)C(C)N.Cl
InChIInChI=1S/C17H27N3O5.ClH/c1-12-10-15(11-13(2)16(12)19-17(21)14(3)18)24-8-6-4-5-7-9-25-20(22)23;/h10-11,14H,4-9,18H2,1-3H3,(H,19,21);1H
InChIKeyPACZJXYDNLUKPC-UHFFFAOYSA-N
MW389.88 g/mol
LogP3.16
Rot. Bonds11

About 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride

6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride (PubChem CID 70499590) has the molecular formula C17H28ClN3O5 and a molecular weight of 389.88 g/mol. Its IUPAC name is 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride.

Molecular Properties

Compound Name6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride
PubChem CID70499590
Molecular FormulaC17H28ClN3O5
Molecular Weight389.88 g/mol
Exact Mass389.17
IUPAC Name6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride
SMILESCc1cc(OCCCCCCO[N+](=O)[O-])cc(C)c1NC(=O)C(C)N.Cl
InChIInChI=1S/C17H27N3O5.ClH/c1-12-10-15(11-13(2)16(12)19-17(21)14(3)18)24-8-6-4-5-7-9-25-20(22)23;/h10-11,14H,4-9,18H2,1-3H3,(H,19,21);1H
InChIKeyPACZJXYDNLUKPC-UHFFFAOYSA-N
XLogP3.16
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 53.16
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-[3-(2-aminopropanoylamino)-2,4-dimethylphenoxy]ethyl nitrate;(Z)-but-2-enedioic acid
CID 70498843
2-[3-(2-aminobutanoylamino)-4-methylphenoxy]ethyl nitrate;hydrochloride
CID 70499880
2-amino-N-(2,6-dimethyl-4-propoxyphenyl)acetamide
CID 12546882
2-(4-acetamidophenoxy)ethyl nitrate;5-(4-acetamidophenoxy)pentyl nitrate
CID 159029976
1,3-dimethyl-2-nitro-5-octoxybenzene
CID 18519339
2-amino-N-(4-ethoxy-2-methylphenyl)propanamide;hydrochloride
CID 119298449
4-nitrooxybutyl (2S)-2-(6-methylnaphthalen-2-yl)propanoate
CID 118520452
2-amino-N-(4-butoxy-2,6-dimethylphenyl)-N-ethylpropanamide;hydrochloride
CID 90674131
[2-(4-nitrooxybutoxy)-2-oxoethyl] 2-(6-methylnaphthalen-2-yl)propanoate
CID 58083689
2-amino-N-(4-butoxy-2,6-dimethylphenyl)-N-methylpropanamide;hydrochloride
CID 90674130
(2S)-2-amino-N-[3-(2-methoxyethoxy)phenyl]propanamide;hydrochloride
CID 119289412
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride?
The IUPAC name of 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride (CID 70499590) is 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride.
What is the SMILES notation for 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride?
The canonical SMILES for 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride is Cc1cc(OCCCCCCO[N+](=O)[O-])cc(C)c1NC(=O)C(C)N.Cl.
What is the InChIKey of 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride?
The InChIKey is PACZJXYDNLUKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5.ClH/c1-12-10-15(11-13(2)16(12)19-17(21)14(3)18)24-8-6-4-5-7-9-25-20(22)23;/h10-11,14H,4-9,18H2,1-3H3,(H,19,21);1H.
What are the key properties of 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride?
6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride has a molecular weight of 389.88 g/mol, XLogP of 3.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-aminopropanoylamino)-3,5-dimethylphenoxy]hexyl nitrate;hydrochloride is sourced from PubChem (CID 70499590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).