(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride

C12H18ClNO3 — CID 171233250

IUPAC(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1cccc2c1OCCO2
InChIInChI=1S/C12H17NO3.ClH/c13-10(4-2-6-14)9-3-1-5-11-12(9)16-8-7-15-11;/h1,3,5,10,14H,2,4,6-8,13H2;1H/t10-;/m0./s1
InChIKeyMCKISCUCMDSVSF-PPHPATTJSA-N
MW259.73 g/mol
LogP1.65
Rot. Bonds4

About (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride

(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride (PubChem CID 171233250) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
PubChem CID171233250
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1cccc2c1OCCO2
InChIInChI=1S/C12H17NO3.ClH/c13-10(4-2-6-14)9-3-1-5-11-12(9)16-8-7-15-11;/h1,3,5,10,14H,2,4,6-8,13H2;1H/t10-;/m0./s1
InChIKeyMCKISCUCMDSVSF-PPHPATTJSA-N
XLogP1.65
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine
CID 131323428
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
CID 171213623
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966
(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
CID 171213604
(3S)-3-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(ethylamino)propan-1-ol
CID 97177429

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride (CID 171233250) is (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride is Cl.N[C@@H](CCCO)c1cccc2c1OCCO2.
What is the InChIKey of (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride?
The InChIKey is MCKISCUCMDSVSF-PPHPATTJSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c13-10(4-2-6-14)9-3-1-5-11-12(9)16-8-7-15-11;/h1,3,5,10,14H,2,4,6-8,13H2;1H/t10-;/m0./s1.
What are the key properties of (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride?
(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171233250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).