N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine

C16H18Br2N2O — CID 107742755

IUPACN-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Br)c(OCc2cccnc2)c(Br)c1
InChIInChI=1S/C16H18Br2N2O/c1-11(2)20-9-13-6-14(17)16(15(18)7-13)21-10-12-4-3-5-19-8-12/h3-8,11,20H,9-10H2,1-2H3
InChIKeyQMDYCKBBQCIBFX-UHFFFAOYSA-N
MW414.14 g/mol
LogP4.68
Rot. Bonds6

About N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine

N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine (PubChem CID 107742755) has the molecular formula C16H18Br2N2O and a molecular weight of 414.14 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine
PubChem CID107742755
Molecular FormulaC16H18Br2N2O
Molecular Weight414.14 g/mol
Exact Mass411.98
IUPAC NameN-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Br)c(OCc2cccnc2)c(Br)c1
InChIInChI=1S/C16H18Br2N2O/c1-11(2)20-9-13-6-14(17)16(15(18)7-13)21-10-12-4-3-5-19-8-12/h3-8,11,20H,9-10H2,1-2H3
InChIKeyQMDYCKBBQCIBFX-UHFFFAOYSA-N
XLogP4.68
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.14
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methanamine
CID 107741287
N-[[3-bromo-4-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 63264808
3-[[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]methyl]pyridine
CID 43622762
1-[2-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]ethylamino]propan-2-ol
CID 4724516
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4724528
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 2994076
3-[[2-bromo-6-(bromomethyl)phenoxy]methyl]pyridine
CID 61392148
N'-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N-methylpropane-1,3-diamine
CID 2988909
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 4724520
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289288
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-1-(furan-2-yl)methanamine;hydrochloride
CID 6462040
5-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methylamino]-2-chlorobenzoic acid
CID 17058484

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine (CID 107742755) is N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(Br)c(OCc2cccnc2)c(Br)c1.
What is the InChIKey of N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is QMDYCKBBQCIBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2N2O/c1-11(2)20-9-13-6-14(17)16(15(18)7-13)21-10-12-4-3-5-19-8-12/h3-8,11,20H,9-10H2,1-2H3.
What are the key properties of N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine?
N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 414.14 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 107742755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).