2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol

C17H28N2O — CID 103982395

IUPAC2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol
SMILESCC(C)CC(C)(O)CNC1CCNCc2ccccc21
InChIInChI=1S/C17H28N2O/c1-13(2)10-17(3,20)12-19-16-8-9-18-11-14-6-4-5-7-15(14)16/h4-7,13,16,18-20H,8-12H2,1-3H3
InChIKeyILWXXUXXYZESDZ-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.61
Rot. Bonds5

About 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol

2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol (PubChem CID 103982395) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol.

Molecular Properties

Compound Name2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol
PubChem CID103982395
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol
SMILESCC(C)CC(C)(O)CNC1CCNCc2ccccc21
InChIInChI=1S/C17H28N2O/c1-13(2)10-17(3,20)12-19-16-8-9-18-11-14-6-4-5-7-15(14)16/h4-7,13,16,18-20H,8-12H2,1-3H3
InChIKeyILWXXUXXYZESDZ-UHFFFAOYSA-N
XLogP2.61
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol?
The IUPAC name of 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol (CID 103982395) is 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol.
What is the SMILES notation for 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol?
The canonical SMILES for 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol is CC(C)CC(C)(O)CNC1CCNCc2ccccc21.
What is the InChIKey of 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol?
The InChIKey is ILWXXUXXYZESDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(2)10-17(3,20)12-19-16-8-9-18-11-14-6-4-5-7-15(14)16/h4-7,13,16,18-20H,8-12H2,1-3H3.
What are the key properties of 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol?
2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol has a molecular weight of 276.42 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-5-ylamino)pentan-2-ol is sourced from PubChem (CID 103982395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).