[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol

C24H31NO3 — CID 155204956

IUPAC[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/CO)CCCN3)cc1
InChIInChI=1S/C24H31NO3/c1-2-3-13-27-14-15-28-23-9-6-20(7-10-23)21-8-11-24-22(17-21)16-19(18-26)5-4-12-25-24/h6-11,16-17,25-26H,2-5,12-15,18H2,1H3/b19-16+
InChIKeyYYPOMUVSDYFCSA-KNTRCKAVSA-N
MW381.52 g/mol
LogP5.13
Rot. Bonds9

About [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol

[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol (PubChem CID 155204956) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol.

Molecular Properties

Compound Name[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol
PubChem CID155204956
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol
SMILESCCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/CO)CCCN3)cc1
InChIInChI=1S/C24H31NO3/c1-2-3-13-27-14-15-28-23-9-6-20(7-10-23)21-8-11-24-22(17-21)16-19(18-26)5-4-12-25-24/h6-11,16-17,25-26H,2-5,12-15,18H2,1H3/b19-16+
InChIKeyYYPOMUVSDYFCSA-KNTRCKAVSA-N
XLogP5.13
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.13
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

methyl 8-(4-propoxyphenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxylate
CID 158483188
methyl 7-(4-propoxyphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22328960
8-[4-(2-butoxyethoxy)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide
CID 68649961
methyl 7-[4-(2-butoxyethoxy)phenyl]-1H-1-benzazepine-4-carboxylate
CID 22329149
5-(4-propoxyphenyl)-2,3-dihydro-1H-indole
CID 62800943
7-butoxy-1,2,3,4-tetrahydroquinoline
CID 107313953
methyl 9-[4-(2-butoxyethoxy)phenyl]-1-propyl-2,3,4,5-tetrahydro-1-benzazonine-6-carboxylate
CID 68650610
8-[4-(2-butoxyethoxy)phenyl]-1-formyl-3,4-dihydro-2H-1-benzazocine-5-carboxylic acid
CID 86595575
7-[2-(3-methoxypropoxy)ethoxy]-1,2,3,4-tetrahydroquinoline
CID 107314042
1-(2-butoxyethoxy)-4-methylbenzene
CID 64765824
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
7-pentoxy-1,2,3,4-tetrahydroquinoline
CID 107313970

Frequently Asked Questions

What is the IUPAC name of [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol?
The IUPAC name of [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol (CID 155204956) is [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol.
What is the SMILES notation for [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol?
The canonical SMILES for [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol is CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/CO)CCCN3)cc1.
What is the InChIKey of [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol?
The InChIKey is YYPOMUVSDYFCSA-KNTRCKAVSA-N. The full InChI is InChI=1S/C24H31NO3/c1-2-3-13-27-14-15-28-23-9-6-20(7-10-23)21-8-11-24-22(17-21)16-19(18-26)5-4-12-25-24/h6-11,16-17,25-26H,2-5,12-15,18H2,1H3/b19-16+.
What are the key properties of [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol?
[(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol has a molecular weight of 381.52 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-benzazocin-5-yl]methanol is sourced from PubChem (CID 155204956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).