4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol

C16H18BrNO2 — CID 83972592

IUPAC4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol
SMILESCOc1cccc(C(CN)Cc2ccc(O)c(Br)c2)c1
InChIInChI=1S/C16H18BrNO2/c1-20-14-4-2-3-12(9-14)13(10-18)7-11-5-6-16(19)15(17)8-11/h2-6,8-9,13,19H,7,10,18H2,1H3
InChIKeyKCPIKOMPEAHOEB-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.45
Rot. Bonds5

About 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol

4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol (PubChem CID 83972592) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol.

Molecular Properties

Compound Name4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol
PubChem CID83972592
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol
SMILESCOc1cccc(C(CN)Cc2ccc(O)c(Br)c2)c1
InChIInChI=1S/C16H18BrNO2/c1-20-14-4-2-3-12(9-14)13(10-18)7-11-5-6-16(19)15(17)8-11/h2-6,8-9,13,19H,7,10,18H2,1H3
InChIKeyKCPIKOMPEAHOEB-UHFFFAOYSA-N
XLogP3.45
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-amino-2-(3-methoxyphenyl)propyl]-2-methoxyphenol
CID 83972582
4-[3-amino-2-(3-methoxyphenyl)propyl]benzoic acid
CID 82139721
3-(3,4-diethoxyphenyl)-2-(3-methoxyphenyl)propan-1-amine
CID 83972590
2-(3-methoxyphenyl)-3-(3-propoxyphenyl)propan-1-amine
CID 83972606
2-(3-methoxyphenyl)-3-(4-propoxyphenyl)propan-1-amine
CID 83972609
2-(3-methoxyphenyl)-3-(4-methoxy-3-propoxyphenyl)propan-1-amine
CID 83972587
3-fluoro-2-(3-methoxyphenyl)propan-1-amine
CID 83817226
2-(3-methoxyphenyl)-3-methylsulfonylpropan-1-amine
CID 117242945
3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine
CID 79440611
3-(3-bromo-4-methoxyphenyl)-2-(4-bromophenyl)propan-1-amine
CID 79438085
2-(3-bromophenyl)-3-(3-ethoxyphenyl)propan-1-amine
CID 83975343
2-(3-bromophenyl)-1-(3-methoxyphenyl)ethanol
CID 60797863

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol?
The IUPAC name of 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol (CID 83972592) is 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol.
What is the SMILES notation for 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol?
The canonical SMILES for 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol is COc1cccc(C(CN)Cc2ccc(O)c(Br)c2)c1.
What is the InChIKey of 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol?
The InChIKey is KCPIKOMPEAHOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-20-14-4-2-3-12(9-14)13(10-18)7-11-5-6-16(19)15(17)8-11/h2-6,8-9,13,19H,7,10,18H2,1H3.
What are the key properties of 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol?
4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol has a molecular weight of 336.23 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-(3-methoxyphenyl)propyl]-2-bromophenol is sourced from PubChem (CID 83972592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).