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

C16H22N2O5 — CID 3067662

IUPAC[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=[N+]([O-])OC1COC2C(NCCCCc3ccccc3)COC12
InChIInChI=1S/C16H22N2O5/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
InChIKeyBRBLWANQCHLXID-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.34
Rot. Bonds8

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

[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (PubChem CID 3067662) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.

Molecular Properties

Compound Name[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
PubChem CID3067662
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
SMILESO=[N+]([O-])OC1COC2C(NCCCCc3ccccc3)COC12
InChIInChI=1S/C16H22N2O5/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
InChIKeyBRBLWANQCHLXID-UHFFFAOYSA-N
XLogP1.34
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.34
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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Related Compounds

L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(phenylmethyl)amino)-, 5-nitrate, monohydrochloride
CID 3067641
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(3-phenylpropyl)amino)-, 5-nitrate, monohydrochloride
CID 3067643
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-(methyl(4-phenylbutyl)amino)-, 5-nitrate, monohydrochloride
CID 3067645
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((phenylmethyl)amino)-, 5-nitrate, monohydrochloride
CID 3067647
L-Iditol, 1,4:3,6-dianhydro-2-deoxy-2-((3-phenylpropyl)amino)-, 5-nitrate, monohydrochloride
CID 3067649
D-Glucitol, 1,4:3,6-dianhydro-2-deoxy-2-((4-phenylbutyl)amino)-, 5-nitrate, monohydrochloride
CID 3067661
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[(4-phenylbutan-2-ylamino)methyl]oxolane-3,4-diol
CID 44585237
(3S,3aR,6S,6aR)-N3,N6-Dibenzylhexahydrofuro[3,2-b]furan-3,6-diamine
CID 68107460
[(3S,3aR,6S,6aS)-3-[benzyl(methyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067642
[(3S,3aR,6S,6aS)-3-[methyl(3-phenylpropyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067644
[(3S,3aR,6S,6aS)-3-[methyl(4-phenylbutyl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067646
[(3S,3aR,6S,6aS)-3-(benzylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate
CID 3067648

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?
The IUPAC name of [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate (CID 3067662) is [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate.
What is the SMILES notation for [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
The canonical SMILES for [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate is 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?
The InChIKey is BRBLWANQCHLXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/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.
What are the key properties of [3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate?
[3-(4-phenylbutylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] nitrate has a molecular weight of 322.36 g/mol, XLogP of 1.34, 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 is sourced from PubChem (CID 3067662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).