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

C11H14BrNO3 — CID 43566109

IUPAC2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
SMILESCCC(N)C(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H14BrNO3/c1-2-8(13)10(14)6-3-7(12)11-9(4-6)15-5-16-11/h3-4,8,10,14H,2,5,13H2,1H3
InChIKeySIYOZQPMJZEGQG-UHFFFAOYSA-N
MW288.14 g/mol
LogP1.95
Rot. Bonds3

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

2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol (PubChem CID 43566109) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol.

Molecular Properties

Compound Name2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
PubChem CID43566109
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
SMILESCCC(N)C(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C11H14BrNO3/c1-2-8(13)10(14)6-3-7(12)11-9(4-6)15-5-16-11/h3-4,8,10,14H,2,5,13H2,1H3
InChIKeySIYOZQPMJZEGQG-UHFFFAOYSA-N
XLogP1.95
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 62722937
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
CID 79138755
3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 43143806
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718
[1-(aminomethyl)cycloheptyl]-(7-bromo-1,3-benzodioxol-5-yl)methanol
CID 79126179
(7-bromo-1,3-benzodioxol-5-yl)-(3,5-difluorophenyl)methanol
CID 63894043
1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
CID 104809376
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 63893287
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-1-ol
CID 79415932
(7-bromo-1,3-benzodioxol-5-yl)-(4-methylcyclohexyl)methanol
CID 64749374

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol?
The IUPAC name of 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol (CID 43566109) is 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol.
What is the SMILES notation for 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol?
The canonical SMILES for 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol is CCC(N)C(O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol?
The InChIKey is SIYOZQPMJZEGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c1-2-8(13)10(14)6-3-7(12)11-9(4-6)15-5-16-11/h3-4,8,10,14H,2,5,13H2,1H3.
What are the key properties of 2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol?
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol has a molecular weight of 288.14 g/mol, XLogP of 1.95, 3 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)butan-1-ol is sourced from PubChem (CID 43566109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).