1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol

C13H20BrNO3 — CID 83925936

IUPAC1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol
SMILESCOc1cc(OC)c(C(C)CC(O)CN)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-8(4-9(16)7-15)10-5-11(14)13(18-3)6-12(10)17-2/h5-6,8-9,16H,4,7,15H2,1-3H3
InChIKeyNKPMUYSCBDWKHY-UHFFFAOYSA-N
MW318.21 g/mol
LogP2.28
Rot. Bonds6

About 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol

1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol (PubChem CID 83925936) has the molecular formula C13H20BrNO3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol.

Molecular Properties

Compound Name1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol
PubChem CID83925936
Molecular FormulaC13H20BrNO3
Molecular Weight318.21 g/mol
Exact Mass317.06
IUPAC Name1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol
SMILESCOc1cc(OC)c(C(C)CC(O)CN)cc1Br
InChIInChI=1S/C13H20BrNO3/c1-8(4-9(16)7-15)10-5-11(14)13(18-3)6-12(10)17-2/h5-6,8-9,16H,4,7,15H2,1-3H3
InChIKeyNKPMUYSCBDWKHY-UHFFFAOYSA-N
XLogP2.28
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-4-(5-chloro-2,4-dimethoxyphenyl)pentan-2-ol
CID 83943372
2-amino-1-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 84714352
1-amino-4-(5-chloro-2-methoxy-4-methylphenyl)pentan-2-ol
CID 83937557
2-(5-bromo-2-methoxy-4-propan-2-ylphenyl)propan-1-amine
CID 117461435
2-(5-bromo-2-fluoro-4-methoxyphenyl)propan-1-amine
CID 84806984
3-(5-bromo-2-ethoxy-4-methoxyphenyl)butan-1-amine
CID 117486791
2-(5-amino-4-hydroxypentan-2-yl)-6-methoxyphenol
CID 83930686
(2S)-2-amino-2-(5-bromo-2,4-dimethoxyphenyl)ethanol
CID 66516031
2-(4-aminobutan-2-yl)-4-bromo-5-methoxyphenol
CID 117437677
2-amino-1-[5-bromo-4-methoxy-2-(methoxymethyl)phenyl]ethanol
CID 117468575
2-[5-bromo-4-methoxy-2-(methoxymethyl)phenyl]propan-1-amine
CID 117465245
1-amino-4-(5-chloro-2,3,4-trimethoxyphenyl)pentan-2-ol
CID 83925659

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol?
The IUPAC name of 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol (CID 83925936) is 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol.
What is the SMILES notation for 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol?
The canonical SMILES for 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol is COc1cc(OC)c(C(C)CC(O)CN)cc1Br.
What is the InChIKey of 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol?
The InChIKey is NKPMUYSCBDWKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3/c1-8(4-9(16)7-15)10-5-11(14)13(18-3)6-12(10)17-2/h5-6,8-9,16H,4,7,15H2,1-3H3.
What are the key properties of 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol?
1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol has a molecular weight of 318.21 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(5-bromo-2,4-dimethoxyphenyl)pentan-2-ol is sourced from PubChem (CID 83925936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).