8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol

C22H29NO2 — CID 140904779

IUPAC8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESOCc1ccc2c(c1)CCN(CCCCCc1ccccc1)CC2O
InChIInChI=1S/C22H29NO2/c24-17-19-10-11-21-20(15-19)12-14-23(16-22(21)25)13-6-2-5-9-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,15,22,24-25H,2,5-6,9,12-14,16-17H2
InChIKeyVMDHPKJDCCMWLR-UHFFFAOYSA-N
MW339.48 g/mol
LogP3.48
Rot. Bonds7

About 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol

8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol (PubChem CID 140904779) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol.

Molecular Properties

Compound Name8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
PubChem CID140904779
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESOCc1ccc2c(c1)CCN(CCCCCc1ccccc1)CC2O
InChIInChI=1S/C22H29NO2/c24-17-19-10-11-21-20(15-19)12-14-23(16-22(21)25)13-6-2-5-9-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,15,22,24-25H,2,5-6,9,12-14,16-17H2
InChIKeyVMDHPKJDCCMWLR-UHFFFAOYSA-N
XLogP3.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-4-[5-hydroxy-8-(hydroxymethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]butan-1-one
CID 140904776
(5R)-8-methoxy-3-[4-(4-methylphenyl)butyl]-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 151514634
3-(3-phenoxypropyl)-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 52949731
1-(4-phenylbutyl)azetidin-3-ol
CID 114334514
[3-(6-phenylhexyl)phenyl]methanol
CID 139920561
1-(4-fluorophenyl)-4-(5-hydroxy-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)butan-1-one
CID 52942926
[(3S)-1-(4-phenylbutyl)pyrrolidin-3-yl]methanol
CID 129380566
(3S,4R)-4-hydroxy-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 135107489
6-phenylhexan-1-ol;1-(6-phenylhexyl)piperidine
CID 23016534
3-[(3R,4R)-3,4-dimethyl-1-(4-phenylbutyl)piperidin-4-yl]phenol
CID 10382459
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
3-(8-phenyloctyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 143940802

Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The IUPAC name of 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol (CID 140904779) is 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol.
What is the SMILES notation for 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The canonical SMILES for 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol is OCc1ccc2c(c1)CCN(CCCCCc1ccccc1)CC2O.
What is the InChIKey of 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The InChIKey is VMDHPKJDCCMWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c24-17-19-10-11-21-20(15-19)12-14-23(16-22(21)25)13-6-2-5-9-18-7-3-1-4-8-18/h1,3-4,7-8,10-11,15,22,24-25H,2,5-6,9,12-14,16-17H2.
What are the key properties of 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol has a molecular weight of 339.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-3-(5-phenylpentyl)-1,2,4,5-tetrahydro-3-benzazepin-5-ol is sourced from PubChem (CID 140904779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).