(1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol

C18H20BrNO — CID 78938521

IUPAC(1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCCc3ccccc3C2)c(Br)c1
InChIInChI=1S/C18H20BrNO/c1-13(21)15-8-9-18(17(19)11-15)20-10-4-7-14-5-2-3-6-16(14)12-20/h2-3,5-6,8-9,11,13,21H,4,7,10,12H2,1H3/t13-/m0/s1
InChIKeyATHHBNGQYCRMRR-ZDUSSCGKSA-N
MW346.27 g/mol
LogP4.46
Rot. Bonds2

About (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol

(1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol (PubChem CID 78938521) has the molecular formula C18H20BrNO and a molecular weight of 346.27 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol
PubChem CID78938521
Molecular FormulaC18H20BrNO
Molecular Weight346.27 g/mol
Exact Mass345.07
IUPAC Name(1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCCc3ccccc3C2)c(Br)c1
InChIInChI=1S/C18H20BrNO/c1-13(21)15-8-9-18(17(19)11-15)20-10-4-7-14-5-2-3-6-16(14)12-20/h2-3,5-6,8-9,11,13,21H,4,7,10,12H2,1H3/t13-/m0/s1
InChIKeyATHHBNGQYCRMRR-ZDUSSCGKSA-N
XLogP4.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol (CID 78938521) is (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol is C[C@H](O)c1ccc(N2CCCc3ccccc3C2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol?
The InChIKey is ATHHBNGQYCRMRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20BrNO/c1-13(21)15-8-9-18(17(19)11-15)20-10-4-7-14-5-2-3-6-16(14)12-20/h2-3,5-6,8-9,11,13,21H,4,7,10,12H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol?
(1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol has a molecular weight of 346.27 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)phenyl]ethanol is sourced from PubChem (CID 78938521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).