N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine

C17H21BrN2O — CID 107285678

IUPACN-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(Br)cc1Oc1cnccc1CNCC(C)C
InChIInChI=1S/C17H21BrN2O/c1-12(2)9-20-10-14-6-7-19-11-17(14)21-16-8-15(18)5-4-13(16)3/h4-8,11-12,20H,9-10H2,1-3H3
InChIKeyXICGRVZXMSHHSO-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.69
Rot. Bonds6

About N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine

N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine (PubChem CID 107285678) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
PubChem CID107285678
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
SMILESCc1ccc(Br)cc1Oc1cnccc1CNCC(C)C
InChIInChI=1S/C17H21BrN2O/c1-12(2)9-20-10-14-6-7-19-11-17(14)21-16-8-15(18)5-4-13(16)3/h4-8,11-12,20H,9-10H2,1-3H3
InChIKeyXICGRVZXMSHHSO-UHFFFAOYSA-N
XLogP4.69
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 ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(4-bromo-2-fluorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105075484
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107285197
N-[[3-(3-bromophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105075392
N-[[3-(3-fluoro-4-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 107170646
N-[[3-(4-bromo-2-methylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 105075633
N-[[4-(4-bromo-2-fluorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 81254245
N-[[3-(3-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105075399
N-[[4-bromo-2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552178
N-[[4-(4-bromo-3-methylphenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 83138141
N-[[4-[(5-bromo-3-pyridinyl)oxy]-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 81250685
N-[[3-(2-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 105075332
N-[[2-(5-bromo-2-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107285188

Frequently Asked Questions

What is the IUPAC name of N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine (CID 107285678) is N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine is Cc1ccc(Br)cc1Oc1cnccc1CNCC(C)C.
What is the InChIKey of N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine?
The InChIKey is XICGRVZXMSHHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-12(2)9-20-10-14-6-7-19-11-17(14)21-16-8-15(18)5-4-13(16)3/h4-8,11-12,20H,9-10H2,1-3H3.
What are the key properties of N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine?
N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine has a molecular weight of 349.27 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(5-bromo-2-methylphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107285678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).