3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol

C14H21NO — CID 10376148

IUPAC3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol
SMILESCCCCN1CCc2cccc(O)c2CC1
InChIInChI=1S/C14H21NO/c1-2-3-9-15-10-7-12-5-4-6-14(16)13(12)8-11-15/h4-6,16H,2-3,7-11H2,1H3
InChIKeyLLOMAHVTVGHSNN-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.59
Rot. Bonds3

About 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol

3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol (PubChem CID 10376148) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol.

Molecular Properties

Compound Name3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol
PubChem CID10376148
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol
SMILESCCCCN1CCc2cccc(O)c2CC1
InChIInChI=1S/C14H21NO/c1-2-3-9-15-10-7-12-5-4-6-14(16)13(12)8-11-15/h4-6,16H,2-3,7-11H2,1H3
InChIKeyLLOMAHVTVGHSNN-UHFFFAOYSA-N
XLogP2.59
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol?
The IUPAC name of 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol (CID 10376148) is 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol.
What is the SMILES notation for 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol?
The canonical SMILES for 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol is CCCCN1CCc2cccc(O)c2CC1.
What is the InChIKey of 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol?
The InChIKey is LLOMAHVTVGHSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-3-9-15-10-7-12-5-4-6-14(16)13(12)8-11-15/h4-6,16H,2-3,7-11H2,1H3.
What are the key properties of 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol?
3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol has a molecular weight of 219.33 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,2,4,5-tetrahydro-3-benzazepin-6-ol is sourced from PubChem (CID 10376148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).