3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol

C13H21BrN2O2 — CID 114077715

IUPAC3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol
SMILESCOc1ccc(Br)c(C(CN)NC(C)CCO)c1
InChIInChI=1S/C13H21BrN2O2/c1-9(5-6-17)16-13(8-15)11-7-10(18-2)3-4-12(11)14/h3-4,7,9,13,16-17H,5-6,8,15H2,1-2H3
InChIKeyCXKHHQRYLUQNTO-UHFFFAOYSA-N
MW317.23 g/mol
LogP1.82
Rot. Bonds7

About 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol

3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol (PubChem CID 114077715) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol
PubChem CID114077715
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol
SMILESCOc1ccc(Br)c(C(CN)NC(C)CCO)c1
InChIInChI=1S/C13H21BrN2O2/c1-9(5-6-17)16-13(8-15)11-7-10(18-2)3-4-12(11)14/h3-4,7,9,13,16-17H,5-6,8,15H2,1-2H3
InChIKeyCXKHHQRYLUQNTO-UHFFFAOYSA-N
XLogP1.82
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol with MolForge

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Related Compounds

3-[[2-amino-1-(2,4-dimethoxyphenyl)ethyl]amino]butan-1-ol
CID 83176320
3-[[2-amino-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 83177620
2-(2-bromo-5-methoxyphenyl)-2-(methylamino)ethanol
CID 103845987
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
(1R)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171224399
3-[[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]butan-1-ol
CID 83176914
[1-(2-bromo-5-methoxyphenyl)-2-methoxyethyl]hydrazine
CID 105321682
[1-(2-bromo-5-methoxyphenyl)-3-methylhexyl]hydrazine
CID 105298218
(1R)-1-(2-bromo-5-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171204828
1-(2-bromo-5-methoxyphenyl)-4-methylpentan-1-amine
CID 105126878
(1S)-1-(2-bromo-5-methoxyphenyl)butane-1,4-diamine
CID 171224402
[1-(2-bromo-5-methoxyphenyl)-3-cyclopropylpropyl]hydrazine
CID 105315167

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol?
The IUPAC name of 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol (CID 114077715) is 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol?
The canonical SMILES for 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol is COc1ccc(Br)c(C(CN)NC(C)CCO)c1.
What is the InChIKey of 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol?
The InChIKey is CXKHHQRYLUQNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-9(5-6-17)16-13(8-15)11-7-10(18-2)3-4-12(11)14/h3-4,7,9,13,16-17H,5-6,8,15H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol?
3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol has a molecular weight of 317.23 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(2-bromo-5-methoxyphenyl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 114077715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).