N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine

C16H19BrN2O2 — CID 4717383

IUPACN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
SMILESCCOc1cc(CNCc2cccnc2)cc(Br)c1OC
InChIInChI=1S/C16H19BrN2O2/c1-3-21-15-8-13(7-14(17)16(15)20-2)11-19-10-12-5-4-6-18-9-12/h4-9,19H,3,10-11H2,1-2H3
InChIKeyKDQLLTGCCFMEMC-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.54
Rot. Bonds7

About N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine

N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine (PubChem CID 4717383) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
PubChem CID4717383
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC NameN-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
SMILESCCOc1cc(CNCc2cccnc2)cc(Br)c1OC
InChIInChI=1S/C16H19BrN2O2/c1-3-21-15-8-13(7-14(17)16(15)20-2)11-19-10-12-5-4-6-18-9-12/h4-9,19H,3,10-11H2,1-2H3
InChIKeyKDQLLTGCCFMEMC-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289288
1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157332
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289290
N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66534062
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997010
1-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 6473316
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine;hydrochloride
CID 2994076
1-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128629
N-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292852
N-[[3-bromo-5-methoxy-4-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4724528
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17295767

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine (CID 4717383) is N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine is CCOc1cc(CNCc2cccnc2)cc(Br)c1OC.
What is the InChIKey of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is KDQLLTGCCFMEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-3-21-15-8-13(7-14(17)16(15)20-2)11-19-10-12-5-4-6-18-9-12/h4-9,19H,3,10-11H2,1-2H3.
What are the key properties of N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine?
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 351.24 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 4717383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).