[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium

C16H28N2O3+2 — CID 7302162

IUPAC[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium
SMILESCC(C)[NH2+]C[C@H](O)C[NH2+][C@@H](C)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H26N2O3/c1-11(2)17-8-13(19)9-18-12(3)16-10-20-14-6-4-5-7-15(14)21-16/h4-7,11-13,16-19H,8-10H2,1-3H3/p+2/t12-,13-,16-/m0/s1
InChIKeyAANQMDAPDINSQM-XEZPLFJOSA-P
MW296.41 g/mol
LogP-0.89
Rot. Bonds7

About [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium

[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium (PubChem CID 7302162) has the molecular formula C16H28N2O3+2 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium.

Molecular Properties

Compound Name[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium
PubChem CID7302162
Molecular FormulaC16H28N2O3+2
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium
SMILESCC(C)[NH2+]C[C@H](O)C[NH2+][C@@H](C)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H26N2O3/c1-11(2)17-8-13(19)9-18-12(3)16-10-20-14-6-4-5-7-15(14)21-16/h4-7,11-13,16-19H,8-10H2,1-3H3/p+2/t12-,13-,16-/m0/s1
InChIKeyAANQMDAPDINSQM-XEZPLFJOSA-P
XLogP-0.89
TPSA71.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

butyl-[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076054
butyl-[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]azanium
CID 7076056
(3-amino-3-oxopropyl)-[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]azanium
CID 4119921
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
CID 65351243
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylpentan-1-ol
CID 114013464
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136
(1R)-2-amino-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 22819017
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2,4-dimethoxyphenyl)methyl]azanium
CID 6935948
1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol
CID 65350923

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium?
The IUPAC name of [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium (CID 7302162) is [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium.
What is the SMILES notation for [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium?
The canonical SMILES for [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium is CC(C)[NH2+]C[C@H](O)C[NH2+][C@@H](C)[C@@H]1COc2ccccc2O1.
What is the InChIKey of [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium?
The InChIKey is AANQMDAPDINSQM-XEZPLFJOSA-P. The full InChI is InChI=1S/C16H26N2O3/c1-11(2)17-8-13(19)9-18-12(3)16-10-20-14-6-4-5-7-15(14)21-16/h4-7,11-13,16-19H,8-10H2,1-3H3/p+2/t12-,13-,16-/m0/s1.
What are the key properties of [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium?
[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium has a molecular weight of 296.41 g/mol, XLogP of -0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-[(2S)-2-hydroxy-3-(propan-2-ylazaniumyl)propyl]azanium is sourced from PubChem (CID 7302162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).