1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol

C20H36N2O4 — CID 155231393

IUPAC1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
SMILESCCCCOCC(O)CNc1ccccc1NCC(O)COCCCC
InChIInChI=1S/C20H36N2O4/c1-3-5-11-25-15-17(23)13-21-19-9-7-8-10-20(19)22-14-18(24)16-26-12-6-4-2/h7-10,17-18,21-24H,3-6,11-16H2,1-2H3
InChIKeyHCLKLTXFADXUMI-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.87
Rot. Bonds16

About 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol

1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol (PubChem CID 155231393) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
PubChem CID155231393
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Name1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
SMILESCCCCOCC(O)CNc1ccccc1NCC(O)COCCCC
InChIInChI=1S/C20H36N2O4/c1-3-5-11-25-15-17(23)13-21-19-9-7-8-10-20(19)22-14-18(24)16-26-12-6-4-2/h7-10,17-18,21-24H,3-6,11-16H2,1-2H3
InChIKeyHCLKLTXFADXUMI-UHFFFAOYSA-N
XLogP2.87
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-3-[2-(2-methoxyethyl)anilino]propan-2-ol
CID 107263153
1-(2-fluoroanilino)-3-hexoxypropan-2-ol
CID 60898941
1-(2-butoxyethoxy)-3-(2,3-dichloroanilino)propan-2-ol
CID 60899614
2,3-bis[(3-decoxy-2-hydroxypropyl)amino]phenol
CID 155231458
(2R)-1-butoxy-3-(pyridin-2-ylamino)propan-2-ol
CID 638982
1-[4-anilino-2-[(2-hydroxy-3-nonoxypropyl)amino]anilino]-3-nonoxypropan-2-ol
CID 155231365
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(2-methoxyethoxy)-3-(2-propylanilino)propan-2-ol
CID 106989673
1-(2-ethoxyethoxy)-3-(2-ethylanilino)propan-2-ol
CID 60900499
1-(2-butoxyethoxy)-3-(2-fluoro-5-methylanilino)propan-2-ol
CID 60901744
1-(4-bromo-2,3-dichloroanilino)-3-hexoxypropan-2-ol
CID 107788952
1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol
CID 107262525

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol?
The IUPAC name of 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol (CID 155231393) is 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol.
What is the SMILES notation for 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol?
The canonical SMILES for 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol is CCCCOCC(O)CNc1ccccc1NCC(O)COCCCC.
What is the InChIKey of 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol?
The InChIKey is HCLKLTXFADXUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-3-5-11-25-15-17(23)13-21-19-9-7-8-10-20(19)22-14-18(24)16-26-12-6-4-2/h7-10,17-18,21-24H,3-6,11-16H2,1-2H3.
What are the key properties of 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol?
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol has a molecular weight of 368.52 g/mol, XLogP of 2.87, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol is sourced from PubChem (CID 155231393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).