1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol

C15H23NO3S — CID 115480515

IUPAC1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol
SMILESCC(CC(C)(O)CN)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO3S/c1-11(9-15(2,17)10-16)20-12-4-5-13-14(8-12)19-7-3-6-18-13/h4-5,8,11,17H,3,6-7,9-10,16H2,1-2H3
InChIKeyNUNJHJSRJADJAK-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.43
Rot. Bonds5

About 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol

1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol (PubChem CID 115480515) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol
PubChem CID115480515
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol
SMILESCC(CC(C)(O)CN)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H23NO3S/c1-11(9-15(2,17)10-16)20-12-4-5-13-14(8-12)19-7-3-6-18-13/h4-5,8,11,17H,3,6-7,9-10,16H2,1-2H3
InChIKeyNUNJHJSRJADJAK-UHFFFAOYSA-N
XLogP2.43
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanehydrazide
CID 55212524
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)butanenitrile
CID 113318553
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-propylpropan-1-amine
CID 115480183
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)pentanoic acid
CID 62212726
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 119607212
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine
CID 115478401
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-fluoroacetate
CID 79356502
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(5-methylthiophen-2-yl)ethanamine
CID 115479752
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
CID 115131610

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol?
The IUPAC name of 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol (CID 115480515) is 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol.
What is the SMILES notation for 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol?
The canonical SMILES for 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol is CC(CC(C)(O)CN)Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol?
The InChIKey is NUNJHJSRJADJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-11(9-15(2,17)10-16)20-12-4-5-13-14(8-12)19-7-3-6-18-13/h4-5,8,11,17H,3,6-7,9-10,16H2,1-2H3.
What are the key properties of 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol?
1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol has a molecular weight of 297.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol is sourced from PubChem (CID 115480515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).