2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

C23H30N2O4S2 — CID 89267405

IUPAC2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESO=[N+]([O-])c1cc(C(O)CNCCCCCC2CCSS2)ccc1OCc1ccccc1
InChIInChI=1S/C23H30N2O4S2/c26-22(16-24-13-6-2-5-9-20-12-14-30-31-20)19-10-11-23(21(15-19)25(27)28)29-17-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,15,20,22,24,26H,2,5-6,9,12-14,16-17H2
InChIKeyDIAPSWIOLVZJOP-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.51
Rot. Bonds13

About 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol

2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (PubChem CID 89267405) has the molecular formula C23H30N2O4S2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.

Molecular Properties

Compound Name2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
PubChem CID89267405
Molecular FormulaC23H30N2O4S2
Molecular Weight462.64 g/mol
Exact Mass462.16
IUPAC Name2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
SMILESO=[N+]([O-])c1cc(C(O)CNCCCCCC2CCSS2)ccc1OCc1ccccc1
InChIInChI=1S/C23H30N2O4S2/c26-22(16-24-13-6-2-5-9-20-12-14-30-31-20)19-10-11-23(21(15-19)25(27)28)29-17-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,15,20,22,24,26H,2,5-6,9,12-14,16-17H2
InChIKeyDIAPSWIOLVZJOP-UHFFFAOYSA-N
XLogP5.51
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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

2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
2-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 67832422
2-[benzyl(propan-2-yl)amino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 13043269
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
[4-[2-[[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-3-phenyl-1-(4-propan-2-yloxycarbonyloxyphenyl)propyl]phenyl] propan-2-yl carbonate
CID 91040659
tert-butyl N-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]ethyl]carbamate
CID 25133563
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
tert-butyl N-[4-[2-[benzyl-[(2R)-2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]phenyl]carbamate
CID 70144295
(1R)-1-[3,4-bis(phenylmethoxy)phenyl]-2-nitroethanol
CID 15313691
4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
CID 70392196
N-[4-[2-[benzyl-[2-hydroxy-2-(3-nitro-4-phenylmethoxyphenyl)ethyl]amino]propyl]phenyl]acetamide
CID 54019489
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669

Frequently Asked Questions

What is the IUPAC name of 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The IUPAC name of 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol (CID 89267405) is 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol.
What is the SMILES notation for 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The canonical SMILES for 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is O=[N+]([O-])c1cc(C(O)CNCCCCCC2CCSS2)ccc1OCc1ccccc1.
What is the InChIKey of 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
The InChIKey is DIAPSWIOLVZJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4S2/c26-22(16-24-13-6-2-5-9-20-12-14-30-31-20)19-10-11-23(21(15-19)25(27)28)29-17-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,15,20,22,24,26H,2,5-6,9,12-14,16-17H2.
What are the key properties of 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol?
2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol has a molecular weight of 462.64 g/mol, XLogP of 5.51, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dithiolan-3-yl)pentylamino]-1-(3-nitro-4-phenylmethoxyphenyl)ethanol is sourced from PubChem (CID 89267405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).