(2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol

C22H29NO — CID 42600020

IUPAC(2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol
SMILESCCCC[C@H]1Cc2ccccc2CCN1[C@@H](CO)c1ccccc1
InChIInChI=1S/C22H29NO/c1-2-3-13-21-16-20-12-8-7-9-18(20)14-15-23(21)22(17-24)19-10-5-4-6-11-19/h4-12,21-22,24H,2-3,13-17H2,1H3/t21-,22-/m0/s1
InChIKeyXQPLEOZTWGLGSJ-VXKWHMMOSA-N
MW323.48 g/mol
LogP4.38
Rot. Bonds6

About (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol

(2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol (PubChem CID 42600020) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol
PubChem CID42600020
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name(2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol
SMILESCCCC[C@H]1Cc2ccccc2CCN1[C@@H](CO)c1ccccc1
InChIInChI=1S/C22H29NO/c1-2-3-13-21-16-20-12-8-7-9-18(20)14-15-23(21)22(17-24)19-10-5-4-6-11-19/h4-12,21-22,24H,2-3,13-17H2,1H3/t21-,22-/m0/s1
InChIKeyXQPLEOZTWGLGSJ-VXKWHMMOSA-N
XLogP4.38
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol?
The IUPAC name of (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol (CID 42600020) is (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol?
The canonical SMILES for (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol is CCCC[C@H]1Cc2ccccc2CCN1[C@@H](CO)c1ccccc1.
What is the InChIKey of (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol?
The InChIKey is XQPLEOZTWGLGSJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H29NO/c1-2-3-13-21-16-20-12-8-7-9-18(20)14-15-23(21)22(17-24)19-10-5-4-6-11-19/h4-12,21-22,24H,2-3,13-17H2,1H3/t21-,22-/m0/s1.
What are the key properties of (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol?
(2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol has a molecular weight of 323.48 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S)-4-butyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-2-phenylethanol is sourced from PubChem (CID 42600020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).