(4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate

C20H27NO5S — CID 164917537

IUPAC(4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate
SMILESCCCCCNC(O)c1ccc(OS(=O)(=O)Oc2ccc(CC)cc2)cc1
InChIInChI=1S/C20H27NO5S/c1-3-5-6-15-21-20(22)17-9-13-19(14-10-17)26-27(23,24)25-18-11-7-16(4-2)8-12-18/h7-14,20-22H,3-6,15H2,1-2H3
InChIKeyHKHHQQYCTUTOLS-UHFFFAOYSA-N
MW393.51 g/mol
LogP3.72
Rot. Bonds11

About (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate

(4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate (PubChem CID 164917537) has the molecular formula C20H27NO5S and a molecular weight of 393.51 g/mol. Its IUPAC name is (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate.

Molecular Properties

Compound Name(4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate
PubChem CID164917537
Molecular FormulaC20H27NO5S
Molecular Weight393.51 g/mol
Exact Mass393.16
IUPAC Name(4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate
SMILESCCCCCNC(O)c1ccc(OS(=O)(=O)Oc2ccc(CC)cc2)cc1
InChIInChI=1S/C20H27NO5S/c1-3-5-6-15-21-20(22)17-9-13-19(14-10-17)26-27(23,24)25-18-11-7-16(4-2)8-12-18/h7-14,20-22H,3-6,15H2,1-2H3
InChIKeyHKHHQQYCTUTOLS-UHFFFAOYSA-N
XLogP3.72
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(4-pentylphenyl) sulfate
CID 69378529
N-[1-(4-ethylphenyl)ethyl]pentan-1-amine
CID 43080427
(4-ethylphenyl) hydrogen sulfate;hydrate
CID 141479577
barium(2+);bis((2S)-2-(pentylamino)-3-(4-sulfooxyphenyl)propanoate)
CID 88703021
2-(butylamino)-2-(4-ethylphenyl)acetic acid
CID 84747252
[bis[(4-ethylphenoxy)sulfonyloxy]amino] (4-ethylphenyl) sulfate
CID 141091336
(4-nonylphenyl) hydrogen sulfate
CID 18186063
N-decyl-3-(4-ethylphenoxy)propanamide
CID 108795844
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
2-(4-ethoxyphenyl)-2-(pentylamino)acetic acid
CID 82344794
2-(hexylamino)-1-(4-methoxyphenyl)butan-1-ol
CID 82313925
2-[(4-ethylphenyl)sulfonylamino]-N-pentylacetamide
CID 112995294

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate?
The IUPAC name of (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate (CID 164917537) is (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate.
What is the SMILES notation for (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate?
The canonical SMILES for (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate is CCCCCNC(O)c1ccc(OS(=O)(=O)Oc2ccc(CC)cc2)cc1.
What is the InChIKey of (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate?
The InChIKey is HKHHQQYCTUTOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5S/c1-3-5-6-15-21-20(22)17-9-13-19(14-10-17)26-27(23,24)25-18-11-7-16(4-2)8-12-18/h7-14,20-22H,3-6,15H2,1-2H3.
What are the key properties of (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate?
(4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate has a molecular weight of 393.51 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) [4-[hydroxy-(pentylamino)methyl]phenyl] sulfate is sourced from PubChem (CID 164917537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).