[5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol

C25H39NO3 — CID 152744425

IUPAC[5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol
SMILESCCC(CCCCCOCCc1ccccc1)NCC1(CO)C=CC=C(CO)C1
InChIInChI=1S/C25H39NO3/c1-2-24(26-20-25(21-28)15-9-12-23(18-25)19-27)13-7-4-8-16-29-17-14-22-10-5-3-6-11-22/h3,5-6,9-12,15,24,26-28H,2,4,7-8,13-14,16-21H2,1H3
InChIKeyMJZWGZBRPIJMGC-UHFFFAOYSA-N
MW401.59 g/mol
LogP4.03
Rot. Bonds15

About [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol

[5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol (PubChem CID 152744425) has the molecular formula C25H39NO3 and a molecular weight of 401.59 g/mol. Its IUPAC name is [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol
PubChem CID152744425
Molecular FormulaC25H39NO3
Molecular Weight401.59 g/mol
Exact Mass401.29
IUPAC Name[5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol
SMILESCCC(CCCCCOCCc1ccccc1)NCC1(CO)C=CC=C(CO)C1
InChIInChI=1S/C25H39NO3/c1-2-24(26-20-25(21-28)15-9-12-23(18-25)19-27)13-7-4-8-16-29-17-14-22-10-5-3-6-11-22/h3,5-6,9-12,15,24,26-28H,2,4,7-8,13-14,16-21H2,1H3
InChIKeyMJZWGZBRPIJMGC-UHFFFAOYSA-N
XLogP4.03
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol
CID 152750181
[5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol
CID 152747422
2-pentoxyethylbenzene
CID 3022447
10-butoxydecylbenzene
CID 151496754
1-ethoxy-N-ethyl-7-phenylheptan-4-amine
CID 105139776
8-(8-phenyloctoxy)octylbenzene
CID 56628536
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
2-(butoxymethoxy)ethylbenzene
CID 14640423
6-propoxyhexylbenzene
CID 54255597
14-propoxytetradecylbenzene
CID 126562833
3-decoxypropylbenzene
CID 150065328
4-octadecoxybutylbenzene
CID 70977182

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol (CID 152744425) is [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol is CCC(CCCCCOCCc1ccccc1)NCC1(CO)C=CC=C(CO)C1.
What is the InChIKey of [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is MJZWGZBRPIJMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3/c1-2-24(26-20-25(21-28)15-9-12-23(18-25)19-27)13-7-4-8-16-29-17-14-22-10-5-3-6-11-22/h3,5-6,9-12,15,24,26-28H,2,4,7-8,13-14,16-21H2,1H3.
What are the key properties of [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol?
[5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 401.59 g/mol, XLogP of 4.03, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 152744425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).