2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol

C16H16BrNO3 — CID 60734425

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol
SMILESOC(CNCc1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO3/c17-13-3-1-2-12(7-13)14(19)9-18-8-11-4-5-15-16(6-11)21-10-20-15/h1-7,14,18-19H,8-10H2
InChIKeyYIXFIEAZHRJWPC-UHFFFAOYSA-N
MW350.21 g/mol
LogP3.00
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol

2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol (PubChem CID 60734425) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol
PubChem CID60734425
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol
SMILESOC(CNCc1ccc2c(c1)OCO2)c1cccc(Br)c1
InChIInChI=1S/C16H16BrNO3/c17-13-3-1-2-12(7-13)14(19)9-18-8-11-4-5-15-16(6-11)21-10-20-15/h1-7,14,18-19H,8-10H2
InChIKeyYIXFIEAZHRJWPC-UHFFFAOYSA-N
XLogP3.00
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444
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
2-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)propan-1-amine
CID 67559257
(1S)-1-(3-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 28643531
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
4-[2-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
CID 67873607
2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium
CID 2053262
2-(1,3-benzodioxol-5-ylamino)-1-(3-fluorophenyl)ethanol
CID 60901511

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol (CID 60734425) is 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol is OC(CNCc1ccc2c(c1)OCO2)c1cccc(Br)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol?
The InChIKey is YIXFIEAZHRJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-13-3-1-2-12(7-13)14(19)9-18-8-11-4-5-15-16(6-11)21-10-20-15/h1-7,14,18-19H,8-10H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol?
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol has a molecular weight of 350.21 g/mol, XLogP of 3.00, 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-(3-bromophenyl)ethanol is sourced from PubChem (CID 60734425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).