2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol

C13H18ClNO3 — CID 113291524

IUPAC2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
SMILESCC(C)C(N)C(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H18ClNO3/c1-7(2)11(15)12(16)8-5-9(14)13-10(6-8)17-3-4-18-13/h5-7,11-12,16H,3-4,15H2,1-2H3
InChIKeyJFIOOESHZJPBAH-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.13
Rot. Bonds3

About 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol

2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol (PubChem CID 113291524) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
PubChem CID113291524
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
SMILESCC(C)C(N)C(O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C13H18ClNO3/c1-7(2)11(15)12(16)8-5-9(14)13-10(6-8)17-3-4-18-13/h5-7,11-12,16H,3-4,15H2,1-2H3
InChIKeyJFIOOESHZJPBAH-UHFFFAOYSA-N
XLogP2.13
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol 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

2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 62763630
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
ethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-hydroxymethyl]butanoate
CID 62395599
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-ol
CID 65418218
2-chloro-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dimethylacetamide
CID 62224987
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(4-chlorophenyl)methanol
CID 63894855
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
CID 81422475

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol?
The IUPAC name of 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol (CID 113291524) is 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol.
What is the SMILES notation for 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol?
The canonical SMILES for 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol is CC(C)C(N)C(O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol?
The InChIKey is JFIOOESHZJPBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-7(2)11(15)12(16)8-5-9(14)13-10(6-8)17-3-4-18-13/h5-7,11-12,16H,3-4,15H2,1-2H3.
What are the key properties of 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol?
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol has a molecular weight of 271.74 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol is sourced from PubChem (CID 113291524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).