1-(4-aminophenyl)azepane-3,4,5,6-tetrol

C12H18N2O4 — CID 23103824

IUPAC1-(4-aminophenyl)azepane-3,4,5,6-tetrol
SMILESNc1ccc(N2CC(O)C(O)C(O)C(O)C2)cc1
InChIInChI=1S/C12H18N2O4/c13-7-1-3-8(4-2-7)14-5-9(15)11(17)12(18)10(16)6-14/h1-4,9-12,15-18H,5-6,13H2
InChIKeyGULUUGWQRNBOEK-UHFFFAOYSA-N
MW254.29 g/mol
LogP-1.47
Rot. Bonds1

About 1-(4-aminophenyl)azepane-3,4,5,6-tetrol

1-(4-aminophenyl)azepane-3,4,5,6-tetrol (PubChem CID 23103824) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(4-aminophenyl)azepane-3,4,5,6-tetrol.

Molecular Properties

Compound Name1-(4-aminophenyl)azepane-3,4,5,6-tetrol
PubChem CID23103824
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-(4-aminophenyl)azepane-3,4,5,6-tetrol
SMILESNc1ccc(N2CC(O)C(O)C(O)C(O)C2)cc1
InChIInChI=1S/C12H18N2O4/c13-7-1-3-8(4-2-7)14-5-9(15)11(17)12(18)10(16)6-14/h1-4,9-12,15-18H,5-6,13H2
InChIKeyGULUUGWQRNBOEK-UHFFFAOYSA-N
XLogP-1.47
TPSA110.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-1.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 127038199
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CID 127038547
(2S,3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 127042599
2-(2-Anilinoethyl)pyrrolidine-3,4-diol
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(2R,3R,4S)-2-(2-anilinoethyl)pyrrolidine-3,4-diol
CID 71459738
3,3'-(Phenylimino)bispropane-1,2-diol
CID 93625
(2R,3R,4S,5R)-2-anilinooxane-3,4,5-triol
CID 1281159
Ethyl-[5-hydroxy-amyl] paraphenylenediamine
CID 63234141
N-ribofuranosylaniline
CID 67981979
beta-Ribofuranosylaminobenzene
CID 69646880
5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol
CID 118446271
(5R)-5-fluoro-6-[N-methyl-4-[[4-(methylamino)phenyl]diazenyl]anilino]hexane-1,2,3,4-tetrol
CID 118446277

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)azepane-3,4,5,6-tetrol?
The IUPAC name of 1-(4-aminophenyl)azepane-3,4,5,6-tetrol (CID 23103824) is 1-(4-aminophenyl)azepane-3,4,5,6-tetrol.
What is the SMILES notation for 1-(4-aminophenyl)azepane-3,4,5,6-tetrol?
The canonical SMILES for 1-(4-aminophenyl)azepane-3,4,5,6-tetrol is Nc1ccc(N2CC(O)C(O)C(O)C(O)C2)cc1.
What is the InChIKey of 1-(4-aminophenyl)azepane-3,4,5,6-tetrol?
The InChIKey is GULUUGWQRNBOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c13-7-1-3-8(4-2-7)14-5-9(15)11(17)12(18)10(16)6-14/h1-4,9-12,15-18H,5-6,13H2.
What are the key properties of 1-(4-aminophenyl)azepane-3,4,5,6-tetrol?
1-(4-aminophenyl)azepane-3,4,5,6-tetrol has a molecular weight of 254.29 g/mol, XLogP of -1.47, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)azepane-3,4,5,6-tetrol is sourced from PubChem (CID 23103824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).