2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride

C16H18ClNO3 — CID 6459444

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
SMILESCl.OC(CNCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C16H17NO3.ClH/c18-14(13-4-2-1-3-5-13)10-17-9-12-6-7-15-16(8-12)20-11-19-15;/h1-8,14,17-18H,9-11H2;1H
InChIKeyCJOTWOBHRHFTKH-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.66
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride

2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride (PubChem CID 6459444) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
PubChem CID6459444
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
SMILESCl.OC(CNCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C16H17NO3.ClH/c18-14(13-4-2-1-3-5-13)10-17-9-12-6-7-15-16(8-12)20-11-19-15;/h1-8,14,17-18H,9-11H2;1H
InChIKeyCJOTWOBHRHFTKH-UHFFFAOYSA-N
XLogP2.66
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol
CID 60734425
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol;hydrochloride
CID 2978837
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenylpropan-1-amine
CID 43182085
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-1-(2-methylphenyl)ethanol
CID 111118631
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol
CID 2978838

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride (CID 6459444) is 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride is Cl.OC(CNCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride?
The InChIKey is CJOTWOBHRHFTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c18-14(13-4-2-1-3-5-13)10-17-9-12-6-7-15-16(8-12)20-11-19-15;/h1-8,14,17-18H,9-11H2;1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride?
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride is sourced from PubChem (CID 6459444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).