[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate

C21H28N2O6 — CID 10386499

IUPAC[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate
SMILESCC(C)N(CC(O)COc1cccc2ccccc12)C(=O)C(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C21H28N2O6/c1-15(2)22(20(25)21(3,4)14-29-23(26)27)12-17(24)13-28-19-11-7-9-16-8-5-6-10-18(16)19/h5-11,15,17,24H,12-14H2,1-4H3
InChIKeyPWMBILZQQGSMGG-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.05
Rot. Bonds10

About [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate

[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate (PubChem CID 10386499) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate.

Molecular Properties

Compound Name[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate
PubChem CID10386499
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate
SMILESCC(C)N(CC(O)COc1cccc2ccccc12)C(=O)C(C)(C)CO[N+](=O)[O-]
InChIInChI=1S/C21H28N2O6/c1-15(2)22(20(25)21(3,4)14-29-23(26)27)12-17(24)13-28-19-11-7-9-16-8-5-6-10-18(16)19/h5-11,15,17,24H,12-14H2,1-4H3
InChIKeyPWMBILZQQGSMGG-UHFFFAOYSA-N
XLogP3.05
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Propranolol
CID 4946
Napropamide
CID 27189
Dexpropranolol
CID 21138
Levopropranolol
CID 91536
Pranolium Chloride
CID 39328
Napropamide-M
CID 13013865
2-Propanol, 1-(dimethylamino)-3-(1-naphthalenyloxy)-
CID 200475
1-Propanaminium, 2-hydroxy-N,N-dimethyl-N-(1-methylethyl)-3-(1-naphthalenyloxy)-, iodide (1:1)
CID 38088
N-Nitrosopropranolol
CID 128614
Pranolium
CID 38089
1-Dipropylamino-3-(naphthalen-1-yloxy)-propan-2-ol
CID 2914436
1-(Dibutylamino)-3-(1-naphthyloxy)propan-2-ol
CID 2915852

Frequently Asked Questions

What is the IUPAC name of [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate?
The IUPAC name of [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate (CID 10386499) is [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate.
What is the SMILES notation for [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate?
The canonical SMILES for [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate is CC(C)N(CC(O)COc1cccc2ccccc12)C(=O)C(C)(C)CO[N+](=O)[O-].
What is the InChIKey of [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate?
The InChIKey is PWMBILZQQGSMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-15(2)22(20(25)21(3,4)14-29-23(26)27)12-17(24)13-28-19-11-7-9-16-8-5-6-10-18(16)19/h5-11,15,17,24H,12-14H2,1-4H3.
What are the key properties of [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate?
[3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate has a molecular weight of 404.46 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-2,2-dimethyl-3-oxopropyl] nitrate is sourced from PubChem (CID 10386499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).