2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol

C13H18BrNO3 — CID 79138755

IUPAC2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
SMILESCCC(CN)C(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H18BrNO3/c1-2-8(7-15)12(16)9-5-10(14)13-11(6-9)17-3-4-18-13/h5-6,8,12,16H,2-4,7,15H2,1H3
InChIKeyYRBGSEQPJPKLOD-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.24
Rot. Bonds4

About 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol

2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol (PubChem CID 79138755) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol.

Molecular Properties

Compound Name2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
PubChem CID79138755
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Name2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
SMILESCCC(CN)C(O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C13H18BrNO3/c1-2-8(7-15)12(16)9-5-10(14)13-11(6-9)17-3-4-18-13/h5-6,8,12,16H,2-4,7,15H2,1H3
InChIKeyYRBGSEQPJPKLOD-UHFFFAOYSA-N
XLogP2.24
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentan-1-ol
CID 79415932
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 43265586
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetonitrile
CID 43436579
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-morpholin-4-ylethane-1,2-diamine
CID 83017196
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
CID 79567120
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
CID 115406223
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-propyltriazol-4-yl)methanol
CID 114684943

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol?
The IUPAC name of 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol (CID 79138755) is 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol.
What is the SMILES notation for 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol?
The canonical SMILES for 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol is CCC(CN)C(O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol?
The InChIKey is YRBGSEQPJPKLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-2-8(7-15)12(16)9-5-10(14)13-11(6-9)17-3-4-18-13/h5-6,8,12,16H,2-4,7,15H2,1H3.
What are the key properties of 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol?
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol has a molecular weight of 316.20 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol is sourced from PubChem (CID 79138755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).