1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine

C15H17BrN2O — CID 17157332

IUPAC1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCCOc1ccc(CNCc2cccnc2)cc1Br
InChIInChI=1S/C15H17BrN2O/c1-2-19-15-6-5-12(8-14(15)16)9-18-11-13-4-3-7-17-10-13/h3-8,10,18H,2,9,11H2,1H3
InChIKeyPORJQNNOCNEOLR-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.53
Rot. Bonds6

About 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine

1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 17157332) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
PubChem CID17157332
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
SMILESCCOc1ccc(CNCc2cccnc2)cc1Br
InChIInChI=1S/C15H17BrN2O/c1-2-19-15-6-5-12(8-14(15)16)9-18-11-13-4-3-7-17-10-13/h3-8,10,18H,2,9,11H2,1H3
InChIKeyPORJQNNOCNEOLR-UHFFFAOYSA-N
XLogP3.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 6473316
N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66534062
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 4717383
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 6473319
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
CID 17054958
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289288
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289290
N-[[3-bromo-4-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-2-amine
CID 63264808
N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66533321
1-(3-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 17157575
1-(3-butoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 39423559
1-(3-chloro-4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157336

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine (CID 17157332) is 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine is CCOc1ccc(CNCc2cccnc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
The InChIKey is PORJQNNOCNEOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c1-2-19-15-6-5-12(8-14(15)16)9-18-11-13-4-3-7-17-10-13/h3-8,10,18H,2,9,11H2,1H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine?
1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 321.22 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 17157332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).