[5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol

C16H25N3O3 — CID 18798237

IUPAC[5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
SMILESNCCCN1CCN(c2cccc3c2OCC(CO)O3)CC1
InChIInChI=1S/C16H25N3O3/c17-5-2-6-18-7-9-19(10-8-18)14-3-1-4-15-16(14)21-12-13(11-20)22-15/h1,3-4,13,20H,2,5-12,17H2
InChIKeyLLRKZFHAXRLZIQ-UHFFFAOYSA-N
MW307.39 g/mol
LogP0.29
Rot. Bonds5

About [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol

[5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol (PubChem CID 18798237) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol.

Molecular Properties

Compound Name[5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
PubChem CID18798237
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name[5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol
SMILESNCCCN1CCN(c2cccc3c2OCC(CO)O3)CC1
InChIInChI=1S/C16H25N3O3/c17-5-2-6-18-7-9-19(10-8-18)14-3-1-4-15-16(14)21-12-13(11-20)22-15/h1,3-4,13,20H,2,5-12,17H2
InChIKeyLLRKZFHAXRLZIQ-UHFFFAOYSA-N
XLogP0.29
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
3-[4-(2-phenylphenyl)piperazin-1-yl]propan-1-amine
CID 140972357
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;4-fluoro-N-[2-[4-[(2R)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
CID 24779792
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
(5-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 21221000
5-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 18184313
4-fluoro-N-[2-[4-[(2S)-2-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]benzamide
CID 68612417
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
6-[4-(2-fluorophenyl)piperazin-1-yl]hexan-1-amine
CID 60918157
3-[4-[2-(cyclopropylmethoxy)phenyl]piperazin-1-yl]propan-1-amine
CID 21473467
3-[4-(2-phenoxyphenyl)piperazin-1-yl]propan-1-amine
CID 21136388
N'-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]ethane-1,2-diamine
CID 10492743

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol?
The IUPAC name of [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol (CID 18798237) is [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol.
What is the SMILES notation for [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol?
The canonical SMILES for [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol is NCCCN1CCN(c2cccc3c2OCC(CO)O3)CC1.
What is the InChIKey of [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol?
The InChIKey is LLRKZFHAXRLZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c17-5-2-6-18-7-9-19(10-8-18)14-3-1-4-15-16(14)21-12-13(11-20)22-15/h1,3-4,13,20H,2,5-12,17H2.
What are the key properties of [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol?
[5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol has a molecular weight of 307.39 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-aminopropyl)piperazin-1-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methanol is sourced from PubChem (CID 18798237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).