3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate

C21H30N2O4 — CID 155354474

IUPAC3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate
SMILESNCCC1(c2cccc(OCCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30N2O4/c22-6-5-21(18-10-15-9-16(12-18)13-19(21)11-15)17-3-1-4-20(14-17)26-7-2-8-27-23(24)25/h1,3-4,14-16,18-19H,2,5-13,22H2
InChIKeyNGKTVPCROBQMMM-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.71
Rot. Bonds9

About 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate

3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate (PubChem CID 155354474) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate.

Molecular Properties

Compound Name3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate
PubChem CID155354474
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate
SMILESNCCC1(c2cccc(OCCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30N2O4/c22-6-5-21(18-10-15-9-16(12-18)13-19(21)11-15)17-3-1-4-20(14-17)26-7-2-8-27-23(24)25/h1,3-4,14-16,18-19H,2,5-13,22H2
InChIKeyNGKTVPCROBQMMM-UHFFFAOYSA-N
XLogP3.71
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate
CID 138666435
2-[3-(2-amino-2-adamantyl)phenoxy]ethyl nitrate;3-[3-(2-amino-2-adamantyl)phenoxy]propyl nitrate;4-[3-(2-amino-2-adamantyl)phenyl]butyl nitrate;2-[3-(2-amino-2-adamantyl)phenyl]ethyl nitrate;[3-(2-amino-2-adamantyl)phenyl]methyl nitrate;[3-(2-amino-2-adamantyl)phenyl] nitrate;3-[3-(2-amino-2-adamantyl)phenyl]propyl nitrate
CID 159876474
[3-(2-amino-2-adamantyl)phenyl] nitrate
CID 138666509
4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]
CID 87693083
2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid
CID 59448732
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
dimethyl 2,6-dimethyl-4-[3-(2-nitrooxyethoxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 18948967
[3-[2-(1-adamantyl)ethoxy]phenyl]methanamine
CID 106485177
3-aminopropyl nitrate;nitric acid
CID 22014591
1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane
CID 67520596
[3-[3'-(3-carboxypropoxy)spiro[adamantane-2,4'-dioxetane]-3'-yl]phenyl] phosphate
CID 23391593
3-nitrooxypropyl 2-[7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoylamino]acetate
CID 90719838

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate?
The IUPAC name of 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate (CID 155354474) is 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate.
What is the SMILES notation for 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate?
The canonical SMILES for 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate is NCCC1(c2cccc(OCCCO[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate?
The InChIKey is NGKTVPCROBQMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c22-6-5-21(18-10-15-9-16(12-18)13-19(21)11-15)17-3-1-4-20(14-17)26-7-2-8-27-23(24)25/h1,3-4,14-16,18-19H,2,5-13,22H2.
What are the key properties of 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate?
3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate has a molecular weight of 374.48 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate is sourced from PubChem (CID 155354474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).