2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol

C32H60N2O5 — CID 155231458

IUPAC2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol
SMILESCCCCCCCCCCOCC(O)CNc1cccc(O)c1NCC(O)COCCCCCCCCCC
InChIInChI=1S/C32H60N2O5/c1-3-5-7-9-11-13-15-17-22-38-26-28(35)24-33-30-20-19-21-31(37)32(30)34-25-29(36)27-39-23-18-16-14-12-10-8-6-4-2/h19-21,28-29,33-37H,3-18,22-27H2,1-2H3
InChIKeyRNONBXUXZHAVAN-UHFFFAOYSA-N
MW552.84 g/mol
LogP7.25
Rot. Bonds28

About 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol

2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol (PubChem CID 155231458) has the molecular formula C32H60N2O5 and a molecular weight of 552.84 g/mol. Its IUPAC name is 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol.

Molecular Properties

Compound Name2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol
PubChem CID155231458
Molecular FormulaC32H60N2O5
Molecular Weight552.84 g/mol
Exact Mass552.45
IUPAC Name2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol
SMILESCCCCCCCCCCOCC(O)CNc1cccc(O)c1NCC(O)COCCCCCCCCCC
InChIInChI=1S/C32H60N2O5/c1-3-5-7-9-11-13-15-17-22-38-26-28(35)24-33-30-20-19-21-31(37)32(30)34-25-29(36)27-39-23-18-16-14-12-10-8-6-4-2/h19-21,28-29,33-37H,3-18,22-27H2,1-2H3
InChIKeyRNONBXUXZHAVAN-UHFFFAOYSA-N
XLogP7.25
TPSA103.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.84
LogP ≤ 57.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
1-(2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60898941
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60910056
1-(2,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60901251
1-(2,5-dichloroanilino)-3-hexoxypropan-2-ol
CID 63487906
1-(2-butoxyethoxy)-3-(2,3-dichloroanilino)propan-2-ol
CID 60899614
1-(5-chloro-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60908651
1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
CID 107788952
1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol
CID 155231365
1-butoxy-3-[2-(2-methoxyethyl)anilino]propan-2-ol
CID 107263153
3-(2-hydroxy-3-tetradecoxypropoxy)phenol
CID 154641775

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol?
The IUPAC name of 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol (CID 155231458) is 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol.
What is the SMILES notation for 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol?
The canonical SMILES for 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol is CCCCCCCCCCOCC(O)CNc1cccc(O)c1NCC(O)COCCCCCCCCCC.
What is the InChIKey of 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol?
The InChIKey is RNONBXUXZHAVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60N2O5/c1-3-5-7-9-11-13-15-17-22-38-26-28(35)24-33-30-20-19-21-31(37)32(30)34-25-29(36)27-39-23-18-16-14-12-10-8-6-4-2/h19-21,28-29,33-37H,3-18,22-27H2,1-2H3.
What are the key properties of 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol?
2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol has a molecular weight of 552.84 g/mol, XLogP of 7.25, 28 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol is sourced from PubChem (CID 155231458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).