2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol

C14H21NO3 — CID 101496419

IUPAC2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol
SMILESCOc1cc2c(cc1OC)[C@@H](CCO)CCNC2
InChIInChI=1S/C14H21NO3/c1-17-13-7-11-9-15-5-3-10(4-6-16)12(11)8-14(13)18-2/h7-8,10,15-16H,3-6,9H2,1-2H3/t10-/m1/s1
InChIKeyMINJYVHKRZFHNR-SNVBAGLBSA-N
MW251.33 g/mol
LogP1.66
Rot. Bonds4

About 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol

2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol (PubChem CID 101496419) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol.

Molecular Properties

Compound Name2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol
PubChem CID101496419
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol
SMILESCOc1cc2c(cc1OC)[C@@H](CCO)CCNC2
InChIInChI=1S/C14H21NO3/c1-17-13-7-11-9-15-5-3-10(4-6-16)12(11)8-14(13)18-2/h7-8,10,15-16H,3-6,9H2,1-2H3/t10-/m1/s1
InChIKeyMINJYVHKRZFHNR-SNVBAGLBSA-N
XLogP1.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol?
The IUPAC name of 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol (CID 101496419) is 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol.
What is the SMILES notation for 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol?
The canonical SMILES for 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol is COc1cc2c(cc1OC)[C@@H](CCO)CCNC2.
What is the InChIKey of 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol?
The InChIKey is MINJYVHKRZFHNR-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21NO3/c1-17-13-7-11-9-15-5-3-10(4-6-16)12(11)8-14(13)18-2/h7-8,10,15-16H,3-6,9H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol?
2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol has a molecular weight of 251.33 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-7,8-dimethoxy-2,3,4,5-tetrahydro-1H-2-benzazepin-5-yl]ethanol is sourced from PubChem (CID 101496419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).