N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine

C16H19BrN2O2 — CID 71677586

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine
SMILESCOc1ccc(CNCC(C)Oc2ccccn2)cc1Br
InChIInChI=1S/C16H19BrN2O2/c1-12(21-16-5-3-4-8-19-16)10-18-11-13-6-7-15(20-2)14(17)9-13/h3-9,12,18H,10-11H2,1-2H3
InChIKeyATMXHJKCEIGEAC-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.41
Rot. Bonds7

About N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine

N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine (PubChem CID 71677586) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine
PubChem CID71677586
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine
SMILESCOc1ccc(CNCC(C)Oc2ccccn2)cc1Br
InChIInChI=1S/C16H19BrN2O2/c1-12(21-16-5-3-4-8-19-16)10-18-11-13-6-7-15(20-2)14(17)9-13/h3-9,12,18H,10-11H2,1-2H3
InChIKeyATMXHJKCEIGEAC-UHFFFAOYSA-N
XLogP3.41
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine (CID 71677586) is N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine is COc1ccc(CNCC(C)Oc2ccccn2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine?
The InChIKey is ATMXHJKCEIGEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-12(21-16-5-3-4-8-19-16)10-18-11-13-6-7-15(20-2)14(17)9-13/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine has a molecular weight of 351.24 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-2-yloxypropan-1-amine is sourced from PubChem (CID 71677586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).