[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

C16H23ClN2O5 — CID 3067661

IUPAC[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCl.O=[N+]([O-])OC1COC2C(NCCCCc3ccccc3)COC12
InChIInChI=1S/C16H22N2O5.ClH/c19-18(20)23-14-11-22-15-13(10-21-16(14)15)17-9-5-4-8-12-6-2-1-3-7-12;/h1-3,6-7,13-17H,4-5,8-11H2;1H
InChIKeySGDIZXPBEUDLBU-UHFFFAOYSA-N
MW358.82 g/mol
LogP1.76
Rot. Bonds8

About [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride

[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (PubChem CID 3067661) has the molecular formula C16H23ClN2O5 and a molecular weight of 358.82 g/mol. Its IUPAC name is [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.

Molecular Properties

Compound Name[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
PubChem CID3067661
Molecular FormulaC16H23ClN2O5
Molecular Weight358.82 g/mol
Exact Mass358.13
IUPAC Name[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride
SMILESCl.O=[N+]([O-])OC1COC2C(NCCCCc3ccccc3)COC12
InChIInChI=1S/C16H22N2O5.ClH/c19-18(20)23-14-11-22-15-13(10-21-16(14)15)17-9-5-4-8-12-6-2-1-3-7-12;/h1-3,6-7,13-17H,4-5,8-11H2;1H
InChIKeySGDIZXPBEUDLBU-UHFFFAOYSA-N
XLogP1.76
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 51.76
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The IUPAC name of [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride (CID 3067661) is [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride.
What is the SMILES notation for [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The canonical SMILES for [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is Cl.O=[N+]([O-])OC1COC2C(NCCCCc3ccccc3)COC12.
What is the InChIKey of [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
The InChIKey is SGDIZXPBEUDLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5.ClH/c19-18(20)23-14-11-22-15-13(10-21-16(14)15)17-9-5-4-8-12-6-2-1-3-7-12;/h1-3,6-7,13-17H,4-5,8-11H2;1H.
What are the key properties of [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride?
[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride has a molecular weight of 358.82 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate;hydrochloride is sourced from PubChem (CID 3067661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).