3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride

C19H26ClNO3 — CID 17216828

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride
SMILESCl.OC12CC3CC(C1)CC(NCc1ccc4c(c1)OCCO4)(C3)C2
InChIInChI=1S/C19H25NO3.ClH/c21-19-9-14-5-15(10-19)8-18(7-14,12-19)20-11-13-1-2-16-17(6-13)23-4-3-22-16;/h1-2,6,14-15,20-21H,3-5,7-12H2;1H
InChIKeyPIBKQBLBEGGWPI-UHFFFAOYSA-N
MW351.87 g/mol
LogP3.05
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride (PubChem CID 17216828) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride
PubChem CID17216828
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride
SMILESCl.OC12CC3CC(C1)CC(NCc1ccc4c(c1)OCCO4)(C3)C2
InChIInChI=1S/C19H25NO3.ClH/c21-19-9-14-5-15(10-19)8-18(7-14,12-19)20-11-13-1-2-16-17(6-13)23-4-3-22-16;/h1-2,6,14-15,20-21H,3-5,7-12H2;1H
InChIKeyPIBKQBLBEGGWPI-UHFFFAOYSA-N
XLogP3.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
3-[(5-phenylfuran-2-yl)methylamino]adamantan-1-ol
CID 17216751
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
3-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214038
3-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]adamantan-1-ol
CID 17216601
3-[[5-(4-bromophenyl)furan-2-yl]methylamino]adamantan-1-ol
CID 17216765
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxan-3-yl)methanamine
CID 54906782
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82719777
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(oxolan-3-yl)ethanamine
CID 115655111
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride (CID 17216828) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride is Cl.OC12CC3CC(C1)CC(NCc1ccc4c(c1)OCCO4)(C3)C2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride?
The InChIKey is PIBKQBLBEGGWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3.ClH/c21-19-9-14-5-15(10-19)8-18(7-14,12-19)20-11-13-1-2-16-17(6-13)23-4-3-22-16;/h1-2,6,14-15,20-21H,3-5,7-12H2;1H.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride has a molecular weight of 351.87 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)adamantan-1-ol;hydrochloride is sourced from PubChem (CID 17216828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).