N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine

C17H21BrN2O — CID 115402661

IUPACN-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccnc(Oc2ccc(Br)cc2C(C)C)c1
InChIInChI=1S/C17H21BrN2O/c1-4-19-11-13-7-8-20-17(9-13)21-16-6-5-14(18)10-15(16)12(2)3/h5-10,12,19H,4,11H2,1-3H3
InChIKeyZMDHVLUOYZVIBG-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.87
Rot. Bonds6

About N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine

N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine (PubChem CID 115402661) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine
PubChem CID115402661
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccnc(Oc2ccc(Br)cc2C(C)C)c1
InChIInChI=1S/C17H21BrN2O/c1-4-19-11-13-7-8-20-17(9-13)21-16-6-5-14(18)10-15(16)12(2)3/h5-10,12,19H,4,11H2,1-3H3
InChIKeyZMDHVLUOYZVIBG-UHFFFAOYSA-N
XLogP4.87
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(2-bromo-4-methoxyphenoxy)-4-pyridinyl]methyl]ethanamine
CID 104708297
N-[[2-(2-methyl-5-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 62323489
N-[[2-(4-chloro-2-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 62321836
N-[[2-(2-chlorophenoxy)-4-pyridinyl]methyl]ethanamine
CID 62297828
N-[[2-(2,5-dichlorophenoxy)-4-pyridinyl]methyl]ethanamine
CID 62297790
N-[[2-(4-bromophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62296075
N-[[2-(2,5-difluorophenoxy)-4-pyridinyl]methyl]ethanamine
CID 63272898
2-(4-bromo-2-propan-2-ylphenoxy)-4-nitropyridine
CID 115402257
N-[[2-(3-bromo-5-fluorophenoxy)-4-pyridinyl]methyl]ethanamine
CID 81326230
N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62322021
N-[[2-(2,3-dimethylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 62297631
4-(4-bromo-2-propan-2-ylphenoxy)pyrimidin-2-amine
CID 113303074

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine (CID 115402661) is N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine is CCNCc1ccnc(Oc2ccc(Br)cc2C(C)C)c1.
What is the InChIKey of N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine?
The InChIKey is ZMDHVLUOYZVIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-4-19-11-13-7-8-20-17(9-13)21-16-6-5-14(18)10-15(16)12(2)3/h5-10,12,19H,4,11H2,1-3H3.
What are the key properties of N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine?
N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine has a molecular weight of 349.27 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-2-propan-2-ylphenoxy)-4-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 115402661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).