[3-(2-amino-2-adamantyl)phenyl] nitrate

C16H20N2O3 — CID 138666509

IUPAC[3-(2-amino-2-adamantyl)phenyl] nitrate
SMILESNC1(c2cccc(O[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H20N2O3/c17-16(12-2-1-3-15(9-12)21-18(19)20)13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14H,4-8,17H2
InChIKeyJFZHZAJSIGKXRC-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.87
Rot. Bonds3

About [3-(2-amino-2-adamantyl)phenyl] nitrate

[3-(2-amino-2-adamantyl)phenyl] nitrate (PubChem CID 138666509) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is [3-(2-amino-2-adamantyl)phenyl] nitrate.

Molecular Properties

Compound Name[3-(2-amino-2-adamantyl)phenyl] nitrate
PubChem CID138666509
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name[3-(2-amino-2-adamantyl)phenyl] nitrate
SMILESNC1(c2cccc(O[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H20N2O3/c17-16(12-2-1-3-15(9-12)21-18(19)20)13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14H,4-8,17H2
InChIKeyJFZHZAJSIGKXRC-UHFFFAOYSA-N
XLogP2.87
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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-[3-[2-(2-aminoethyl)-2-adamantyl]phenoxy]propyl nitrate
CID 155354474
6-(2-amino-2-adamantyl)naphthalen-2-ol
CID 59052121
[4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate
CID 138666435
CID 174322695
CID 174322695
4'-methyl-4'-[3-[(4-nitrophenyl)methoxy]phenyl]spiro[adamantane-2,3'-dioxetane]
CID 87693083
(3-bromophenyl) nitrate;guanidine
CID 68942004
[3-[(4E)-4-(aminomethylidene)-2-adamantyl]phenyl] nitrate;hydrochloride
CID 156632320
phenyl nitrate;hydrate
CID 175136027
[3-(3'-methylspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl] hypoiodite
CID 89259318
5-[2-(3-methoxyphenyl)-2-adamantyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 22609689
3'-methoxy-3'-(3-methoxyphenyl)spiro[adamantane-2,4'-dioxetane]
CID 11493411

Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-adamantyl)phenyl] nitrate?
The IUPAC name of [3-(2-amino-2-adamantyl)phenyl] nitrate (CID 138666509) is [3-(2-amino-2-adamantyl)phenyl] nitrate.
What is the SMILES notation for [3-(2-amino-2-adamantyl)phenyl] nitrate?
The canonical SMILES for [3-(2-amino-2-adamantyl)phenyl] nitrate is NC1(c2cccc(O[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [3-(2-amino-2-adamantyl)phenyl] nitrate?
The InChIKey is JFZHZAJSIGKXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c17-16(12-2-1-3-15(9-12)21-18(19)20)13-5-10-4-11(7-13)8-14(16)6-10/h1-3,9-11,13-14H,4-8,17H2.
What are the key properties of [3-(2-amino-2-adamantyl)phenyl] nitrate?
[3-(2-amino-2-adamantyl)phenyl] nitrate has a molecular weight of 288.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-adamantyl)phenyl] nitrate is sourced from PubChem (CID 138666509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).