1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol

C14H21NO2 — CID 114338530

IUPAC1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCC(O)C(C)N1CCCC(O)c2ccccc21
InChIInChI=1S/C14H21NO2/c1-10(11(2)16)15-9-5-8-14(17)12-6-3-4-7-13(12)15/h3-4,6-7,10-11,14,16-17H,5,8-9H2,1-2H3
InChIKeyIKMJHQWWQAAHAF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.09
Rot. Bonds2

About 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol

1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol (PubChem CID 114338530) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol.

Molecular Properties

Compound Name1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
PubChem CID114338530
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCC(O)C(C)N1CCCC(O)c2ccccc21
InChIInChI=1S/C14H21NO2/c1-10(11(2)16)15-9-5-8-14(17)12-6-3-4-7-13(12)15/h3-4,6-7,10-11,14,16-17H,5,8-9H2,1-2H3
InChIKeyIKMJHQWWQAAHAF-UHFFFAOYSA-N
XLogP2.09
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 114337576
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
methyl 2-[(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)sulfonyl]propanoate
CID 114337510
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-propylpentan-1-one
CID 114337429
1-octyl-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338347
3-(12-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-12-yl)butan-2-ol
CID 156565463
1-(3-hydroxypropyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 114338433
1-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-2-methoxyethanone
CID 104537325
2-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-N-methylacetamide
CID 114338463
cyclohexyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537371
1-(2-bromoprop-2-enyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
CID 104558248
1-butan-2-yl-2,3,4,5-tetrahydro-1-benzazepin-5-amine
CID 114336030

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The IUPAC name of 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol (CID 114338530) is 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol.
What is the SMILES notation for 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The canonical SMILES for 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol is CC(O)C(C)N1CCCC(O)c2ccccc21.
What is the InChIKey of 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The InChIKey is IKMJHQWWQAAHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(11(2)16)15-9-5-8-14(17)12-6-3-4-7-13(12)15/h3-4,6-7,10-11,14,16-17H,5,8-9H2,1-2H3.
What are the key properties of 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol has a molecular weight of 235.33 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutan-2-yl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol is sourced from PubChem (CID 114338530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).