4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol

C13H19BrN2O2 — CID 16792754

IUPAC4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol
SMILESCOc1cc(C(CN)N2CCCC2)cc(Br)c1O
InChIInChI=1S/C13H19BrN2O2/c1-18-12-7-9(6-10(14)13(12)17)11(8-15)16-4-2-3-5-16/h6-7,11,17H,2-5,8,15H2,1H3
InChIKeyHRVKELVRCHBITF-UHFFFAOYSA-N
MW315.21 g/mol
LogP2.26
Rot. Bonds4

About 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol

4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol (PubChem CID 16792754) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol.

Molecular Properties

Compound Name4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol
PubChem CID16792754
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol
SMILESCOc1cc(C(CN)N2CCCC2)cc(Br)c1O
InChIInChI=1S/C13H19BrN2O2/c1-18-12-7-9(6-10(14)13(12)17)11(8-15)16-4-2-3-5-16/h6-7,11,17H,2-5,8,15H2,1H3
InChIKeyHRVKELVRCHBITF-UHFFFAOYSA-N
XLogP2.26
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-amino-1-(4-methylpiperazin-1-yl)ethyl]-2-bromo-6-methoxyphenol
CID 16789340
2-bromo-6-methoxy-4-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171278504
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
(2R)-2-(azepan-1-yl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 9161144
(3R)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306856
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
2-bromo-6-methoxy-4-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307896
2-(2-bromo-4-methoxyphenyl)-2-piperidin-1-ylethanamine
CID 112748975
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 61006005
2-bromo-4-[(1S)-1,4-diaminobutyl]-6-methoxyphenol
CID 171226118
2-(2-amino-1-piperidin-1-ylethyl)-6-methoxyphenol
CID 82041916
4-(1-amino-2,2-difluoroethyl)-2-bromo-6-methoxyphenol
CID 130062366

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol?
The IUPAC name of 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol (CID 16792754) is 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol.
What is the SMILES notation for 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol?
The canonical SMILES for 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol is COc1cc(C(CN)N2CCCC2)cc(Br)c1O.
What is the InChIKey of 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol?
The InChIKey is HRVKELVRCHBITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-18-12-7-9(6-10(14)13(12)17)11(8-15)16-4-2-3-5-16/h6-7,11,17H,2-5,8,15H2,1H3.
What are the key properties of 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol?
4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol has a molecular weight of 315.21 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1-pyrrolidin-1-ylethyl)-2-bromo-6-methoxyphenol is sourced from PubChem (CID 16792754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).