1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol

C21H37NO5 — CID 162141562

IUPAC1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol
SMILESCCCCOCC(O)CN(CC(O)COCCCC)c1ccc(OC)cc1
InChIInChI=1S/C21H37NO5/c1-4-6-12-26-16-19(23)14-22(15-20(24)17-27-13-7-5-2)18-8-10-21(25-3)11-9-18/h8-11,19-20,23-24H,4-7,12-17H2,1-3H3
InChIKeyZJZLFESTZBUJMD-UHFFFAOYSA-N
MW383.53 g/mol
LogP2.86
Rot. Bonds16

About 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol

1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol (PubChem CID 162141562) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol
PubChem CID162141562
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Name1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol
SMILESCCCCOCC(O)CN(CC(O)COCCCC)c1ccc(OC)cc1
InChIInChI=1S/C21H37NO5/c1-4-6-12-26-16-19(23)14-22(15-20(24)17-27-13-7-5-2)18-8-10-21(25-3)11-9-18/h8-11,19-20,23-24H,4-7,12-17H2,1-3H3
InChIKeyZJZLFESTZBUJMD-UHFFFAOYSA-N
XLogP2.86
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hexoxy-3-(4-methoxyanilino)propan-2-ol
CID 60900152
1-methoxy-3-(4-methoxy-N-methylanilino)propan-2-ol
CID 3725441
3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonic acid
CID 59343899
potassium 3-[bis(3-butoxy-2-hydroxypropyl)amino]benzenesulfonate
CID 59343946
(2R)-1-butoxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844662
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
(2R)-1-butoxybutan-2-ol
CID 27255938
1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone
CID 107263247
1-[bis(2-methoxyethyl)amino]-3-butoxypropan-2-ol
CID 107263774

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol?
The IUPAC name of 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol (CID 162141562) is 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol is CCCCOCC(O)CN(CC(O)COCCCC)c1ccc(OC)cc1.
What is the InChIKey of 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol?
The InChIKey is ZJZLFESTZBUJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO5/c1-4-6-12-26-16-19(23)14-22(15-20(24)17-27-13-7-5-2)18-8-10-21(25-3)11-9-18/h8-11,19-20,23-24H,4-7,12-17H2,1-3H3.
What are the key properties of 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol?
1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol has a molecular weight of 383.53 g/mol, XLogP of 2.86, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(N-(3-butoxy-2-hydroxypropyl)-4-methoxyanilino)propan-2-ol is sourced from PubChem (CID 162141562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).