1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol

C36H61N3O4 — CID 155231365

IUPAC1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol
SMILESCCCCCCCCCOCC(O)CNc1ccc(Nc2ccccc2)cc1NCC(O)COCCCCCCCCC
InChIInChI=1S/C36H61N3O4/c1-3-5-7-9-11-13-18-24-42-29-33(40)27-37-35-23-22-32(39-31-20-16-15-17-21-31)26-36(35)38-28-34(41)30-43-25-19-14-12-10-8-6-4-2/h15-17,20-23,26,33-34,37-41H,3-14,18-19,24-25,27-30H2,1-2H3
InChIKeyJFMMZQDFTHFKPO-UHFFFAOYSA-N
MW599.90 g/mol
LogP8.51
Rot. Bonds28

About 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol

1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol (PubChem CID 155231365) has the molecular formula C36H61N3O4 and a molecular weight of 599.90 g/mol. Its IUPAC name is 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol
PubChem CID155231365
Molecular FormulaC36H61N3O4
Molecular Weight599.90 g/mol
Exact Mass599.47
IUPAC Name1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol
SMILESCCCCCCCCCOCC(O)CNc1ccc(Nc2ccccc2)cc1NCC(O)COCCCCCCCCC
InChIInChI=1S/C36H61N3O4/c1-3-5-7-9-11-13-18-24-42-29-33(40)27-37-35-23-22-32(39-31-20-16-15-17-21-31)26-36(35)38-28-34(41)30-43-25-19-14-12-10-8-6-4-2/h15-17,20-23,26,33-34,37-41H,3-14,18-19,24-25,27-30H2,1-2H3
InChIKeyJFMMZQDFTHFKPO-UHFFFAOYSA-N
XLogP8.51
TPSA95.01 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.90
LogP ≤ 58.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60898941
1-(2,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60901251
1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
CID 107788952
1-(3,4-difluoroanilino)-3-hexoxypropan-2-ol
CID 60898959
2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol
CID 155231458
1-(5-bromo-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60910056
1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
1-hexoxy-3-(4-propan-2-ylanilino)propan-2-ol
CID 60896579
1-(5-chloro-2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60908651
1-(2,5-dichloroanilino)-3-hexoxypropan-2-ol
CID 63487906

Frequently Asked Questions

What is the IUPAC name of 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol?
The IUPAC name of 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol (CID 155231365) is 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol.
What is the SMILES notation for 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol?
The canonical SMILES for 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol is CCCCCCCCCOCC(O)CNc1ccc(Nc2ccccc2)cc1NCC(O)COCCCCCCCCC.
What is the InChIKey of 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol?
The InChIKey is JFMMZQDFTHFKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H61N3O4/c1-3-5-7-9-11-13-18-24-42-29-33(40)27-37-35-23-22-32(39-31-20-16-15-17-21-31)26-36(35)38-28-34(41)30-43-25-19-14-12-10-8-6-4-2/h15-17,20-23,26,33-34,37-41H,3-14,18-19,24-25,27-30H2,1-2H3.
What are the key properties of 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol?
1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol has a molecular weight of 599.90 g/mol, XLogP of 8.51, 28 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol is sourced from PubChem (CID 155231365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).