[4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate

C21H29N3O7 — CID 138666435

IUPAC[4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate
SMILESNCC1(c2cccc(OCCC(CO[N+](=O)[O-])O[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29N3O7/c22-13-21(17-7-14-6-15(9-17)10-18(21)8-14)16-2-1-3-19(11-16)29-5-4-20(31-24(27)28)12-30-23(25)26/h1-3,11,14-15,17-18,20H,4-10,12-13,22H2
InChIKeyIZZSTZVVUZJZSZ-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.89
Rot. Bonds11

About [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate

[4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate (PubChem CID 138666435) has the molecular formula C21H29N3O7 and a molecular weight of 435.48 g/mol. Its IUPAC name is [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate.

Molecular Properties

Compound Name[4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate
PubChem CID138666435
Molecular FormulaC21H29N3O7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC Name[4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate
SMILESNCC1(c2cccc(OCCC(CO[N+](=O)[O-])O[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H29N3O7/c22-13-21(17-7-14-6-15(9-17)10-18(21)8-14)16-2-1-3-19(11-16)29-5-4-20(31-24(27)28)12-30-23(25)26/h1-3,11,14-15,17-18,20H,4-10,12-13,22H2
InChIKeyIZZSTZVVUZJZSZ-UHFFFAOYSA-N
XLogP2.89
TPSA139.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate?
The IUPAC name of [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate (CID 138666435) is [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate.
What is the SMILES notation for [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate?
The canonical SMILES for [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate is NCC1(c2cccc(OCCC(CO[N+](=O)[O-])O[N+](=O)[O-])c2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate?
The InChIKey is IZZSTZVVUZJZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O7/c22-13-21(17-7-14-6-15(9-17)10-18(21)8-14)16-2-1-3-19(11-16)29-5-4-20(31-24(27)28)12-30-23(25)26/h1-3,11,14-15,17-18,20H,4-10,12-13,22H2.
What are the key properties of [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate?
[4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate has a molecular weight of 435.48 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(aminomethyl)-2-adamantyl]phenoxy]-1-nitrooxybutan-2-yl] nitrate is sourced from PubChem (CID 138666435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).