[5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol

C31H43NO3 — CID 152750181

IUPAC[5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=CC=CC(CO)(CN(CCCCCCOCCCc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C31H43NO3/c33-25-30-17-11-19-31(23-30,27-34)26-32(24-29-15-7-4-8-16-29)20-9-1-2-10-21-35-22-12-18-28-13-5-3-6-14-28/h3-8,11,13-17,19,33-34H,1-2,9-10,12,18,20-27H2
InChIKeyIWIKIEBZYVJRAL-UHFFFAOYSA-N
MW477.69 g/mol
LogP5.56
Rot. Bonds17

About [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol

[5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol (PubChem CID 152750181) has the molecular formula C31H43NO3 and a molecular weight of 477.69 g/mol. Its IUPAC name is [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol
PubChem CID152750181
Molecular FormulaC31H43NO3
Molecular Weight477.69 g/mol
Exact Mass477.32
IUPAC Name[5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol
SMILESOCC1=CC=CC(CO)(CN(CCCCCCOCCCc2ccccc2)Cc2ccccc2)C1
InChIInChI=1S/C31H43NO3/c33-25-30-17-11-19-31(23-30,27-34)26-32(24-29-15-7-4-8-16-29)20-9-1-2-10-21-35-22-12-18-28-13-5-3-6-14-28/h3-8,11,13-17,19,33-34H,1-2,9-10,12,18,20-27H2
InChIKeyIWIKIEBZYVJRAL-UHFFFAOYSA-N
XLogP5.56
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-(hydroxymethyl)-5-[[8-(2-phenylethoxy)octan-3-ylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol
CID 152744425
[5-(hydroxymethyl)-5-[[6-(3-phenylsulfanylpropoxy)hexylamino]methyl]cyclohexa-1,3-dien-1-yl]methanol
CID 152747422
N-benzyl-N-(2-cyclohexa-1,5-dien-1-ylethyl)-5-(4-phenylbutoxy)pentan-1-amine
CID 57098648
N-benzyl-10-ethoxy-N-(8-ethoxyoctyl)decan-1-amine
CID 155672895
8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-[benzyl(4-phenylbutyl)amino]ethanol
CID 114334509
2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-methylphenyl]ethanone
CID 123818318
4-[2-[benzyl-[6-(3-phenylpropoxy)hexyl]amino]-1-hydroxyethyl]-2-(1-hydroxyethyl)phenol
CID 70494971
5-[2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]acetyl]-2-hydroxy(13C)benzoic acid
CID 100995988
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
N,N,N',N'-tetrabenzylpentane-1,5-diamine
CID 134925977
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine
CID 70694658

Frequently Asked Questions

What is the IUPAC name of [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol (CID 152750181) is [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol is OCC1=CC=CC(CO)(CN(CCCCCCOCCCc2ccccc2)Cc2ccccc2)C1.
What is the InChIKey of [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is IWIKIEBZYVJRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO3/c33-25-30-17-11-19-31(23-30,27-34)26-32(24-29-15-7-4-8-16-29)20-9-1-2-10-21-35-22-12-18-28-13-5-3-6-14-28/h3-8,11,13-17,19,33-34H,1-2,9-10,12,18,20-27H2.
What are the key properties of [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol?
[5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 477.69 g/mol, XLogP of 5.56, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[benzyl-[6-(3-phenylpropoxy)hexyl]amino]methyl]-5-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 152750181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).