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

C13H19BrN2O3 — CID 83176800

IUPAC3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol
SMILESCC(CCO)NC(CN)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H19BrN2O3/c1-8(2-3-17)16-11(6-15)9-4-10(14)13-12(5-9)18-7-19-13/h4-5,8,11,16-17H,2-3,6-7,15H2,1H3
InChIKeyKGDKSSLFILKUEP-UHFFFAOYSA-N
MW331.21 g/mol
LogP1.54
Rot. Bonds6

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

3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol (PubChem CID 83176800) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol
PubChem CID83176800
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol
SMILESCC(CCO)NC(CN)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C13H19BrN2O3/c1-8(2-3-17)16-11(6-15)9-4-10(14)13-12(5-9)18-7-19-13/h4-5,8,11,16-17H,2-3,6-7,15H2,1H3
InChIKeyKGDKSSLFILKUEP-UHFFFAOYSA-N
XLogP1.54
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056570
3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
CID 83176796
N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 65385061
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine
CID 114544588
2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol
CID 65382339
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718
3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol
CID 83177263
2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol
CID 61048853
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
3-[[2-amino-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 83177620
ethyl 2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetate
CID 61002196
(3S)-3-amino-3-(7-bromo-1,3-benzodioxol-5-yl)propanoic acid
CID 61149784

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol?
The IUPAC name of 3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol (CID 83176800) is 3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol?
The canonical SMILES for 3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol is CC(CCO)NC(CN)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol?
The InChIKey is KGDKSSLFILKUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-8(2-3-17)16-11(6-15)9-4-10(14)13-12(5-9)18-7-19-13/h4-5,8,11,16-17H,2-3,6-7,15H2,1H3.
What are the key properties of 3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol?
3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol has a molecular weight of 331.21 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 83176800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).