2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol

C12H17NO3 — CID 171619202

IUPAC2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
SMILESOCCNCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c14-7-6-13-5-1-2-10-3-4-11-12(8-10)16-9-15-11/h3-4,8,13-14H,1-2,5-7,9H2
InChIKeyGBTVLNYWOFVNMK-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.93
Rot. Bonds6

About 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol

2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol (PubChem CID 171619202) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
PubChem CID171619202
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol
SMILESOCCNCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO3/c14-7-6-13-5-1-2-10-3-4-11-12(8-10)16-9-15-11/h3-4,8,13-14H,1-2,5-7,9H2
InChIKeyGBTVLNYWOFVNMK-UHFFFAOYSA-N
XLogP0.93
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
2-[3-(6-bromo-1,3-benzodioxol-5-yl)propylamino]ethanol
CID 171619209
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
3-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)propanamide
CID 43417651
N-[3-(1,3-benzodioxol-5-yl)propyl]-N-methylhydroxylamine
CID 171783070
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide
CID 110371214
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449
4-(1,3-benzodioxol-5-yl)-N-propan-2-ylbutan-1-amine
CID 98014825
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-phenylpropylamino)acetamide
CID 108998826

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol (CID 171619202) is 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol is OCCNCCCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol?
The InChIKey is GBTVLNYWOFVNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-7-6-13-5-1-2-10-3-4-11-12(8-10)16-9-15-11/h3-4,8,13-14H,1-2,5-7,9H2.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol?
2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol has a molecular weight of 223.27 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)propylamino]ethanol is sourced from PubChem (CID 171619202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).