4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol

C20H25NO3 — CID 71031958

IUPAC4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol
SMILESCOc1cc2c(c(C)c1OC)CCN(C)CC2c1ccc(O)cc1
InChIInChI=1S/C20H25NO3/c1-13-16-9-10-21(2)12-18(14-5-7-15(22)8-6-14)17(16)11-19(23-3)20(13)24-4/h5-8,11,18,22H,9-10,12H2,1-4H3
InChIKeyGGYKFFXWUJVQGP-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.34
Rot. Bonds3

About 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol

4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol (PubChem CID 71031958) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol.

Molecular Properties

Compound Name4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol
PubChem CID71031958
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol
SMILESCOc1cc2c(c(C)c1OC)CCN(C)CC2c1ccc(O)cc1
InChIInChI=1S/C20H25NO3/c1-13-16-9-10-21(2)12-18(14-5-7-15(22)8-6-14)17(16)11-19(23-3)20(13)24-4/h5-8,11,18,22H,9-10,12H2,1-4H3
InChIKeyGGYKFFXWUJVQGP-UHFFFAOYSA-N
XLogP3.34
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol?
The IUPAC name of 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol (CID 71031958) is 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol.
What is the SMILES notation for 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol?
The canonical SMILES for 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol is COc1cc2c(c(C)c1OC)CCN(C)CC2c1ccc(O)cc1.
What is the InChIKey of 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol?
The InChIKey is GGYKFFXWUJVQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13-16-9-10-21(2)12-18(14-5-7-15(22)8-6-14)17(16)11-19(23-3)20(13)24-4/h5-8,11,18,22H,9-10,12H2,1-4H3.
What are the key properties of 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol?
4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol has a molecular weight of 327.42 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dimethoxy-3,9-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)phenol is sourced from PubChem (CID 71031958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).