2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol

C16H16BrNO3 — CID 62722937

IUPAC2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
SMILESNC(Cc1ccccc1)C(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C16H16BrNO3/c17-12-7-11(8-14-16(12)21-9-20-14)15(19)13(18)6-10-4-2-1-3-5-10/h1-5,7-8,13,15,19H,6,9,18H2
InChIKeyZYLJLTGUZYRSPZ-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.78
Rot. Bonds4

About 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol

2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol (PubChem CID 62722937) has the molecular formula C16H16BrNO3 and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol.

Molecular Properties

Compound Name2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
PubChem CID62722937
Molecular FormulaC16H16BrNO3
Molecular Weight350.21 g/mol
Exact Mass349.03
IUPAC Name2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
SMILESNC(Cc1ccccc1)C(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C16H16BrNO3/c17-12-7-11(8-14-16(12)21-9-20-14)15(19)13(18)6-10-4-2-1-3-5-10/h1-5,7-8,13,15,19H,6,9,18H2
InChIKeyZYLJLTGUZYRSPZ-UHFFFAOYSA-N
XLogP2.78
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
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CID 63902391
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
CID 63895393
N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
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3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 63893287
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-chlorophenyl)ethanol
CID 63900335
2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol
CID 61048853
(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-bromophenyl)ethanol
CID 63900962
[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol
CID 79126179

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol?
The IUPAC name of 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol (CID 62722937) is 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol.
What is the SMILES notation for 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol?
The canonical SMILES for 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol is NC(Cc1ccccc1)C(O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol?
The InChIKey is ZYLJLTGUZYRSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3/c17-12-7-11(8-14-16(12)21-9-20-14)15(19)13(18)6-10-4-2-1-3-5-10/h1-5,7-8,13,15,19H,6,9,18H2.
What are the key properties of 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol?
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol has a molecular weight of 350.21 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol is sourced from PubChem (CID 62722937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).