N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine

C17H21BrN2O2 — CID 66534062

IUPACN-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
SMILESCCOc1cc(Br)c(CNCc2cccnc2)cc1OCC
InChIInChI=1S/C17H21BrN2O2/c1-3-21-16-8-14(15(18)9-17(16)22-4-2)12-20-11-13-6-5-7-19-10-13/h5-10,20H,3-4,11-12H2,1-2H3
InChIKeyIVNSOOBZONXZAY-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.93
Rot. Bonds8

About N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine

N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine (PubChem CID 66534062) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
PubChem CID66534062
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC NameN-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
SMILESCCOc1cc(Br)c(CNCc2cccnc2)cc1OCC
InChIInChI=1S/C17H21BrN2O2/c1-3-21-16-8-14(15(18)9-17(16)22-4-2)12-20-11-13-6-5-7-19-10-13/h5-10,20H,3-4,11-12H2,1-2H3
InChIKeyIVNSOOBZONXZAY-UHFFFAOYSA-N
XLogP3.93
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66533321
2-[5-bromo-2-ethoxy-4-[(pyridin-3-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66532878
1-(3-bromo-4-ethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 17157332
1-(3,4-diethoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 6473316
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 66535683
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 4717383
N-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 66530812
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66531577
N-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66533939
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 2997335
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 6473319
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-pyridin-3-ylmethanamine;hydrochloride
CID 17289290

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine?
The IUPAC name of N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine (CID 66534062) is N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine.
What is the SMILES notation for N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine?
The canonical SMILES for N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine is CCOc1cc(Br)c(CNCc2cccnc2)cc1OCC.
What is the InChIKey of N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine?
The InChIKey is IVNSOOBZONXZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-3-21-16-8-14(15(18)9-17(16)22-4-2)12-20-11-13-6-5-7-19-10-13/h5-10,20H,3-4,11-12H2,1-2H3.
What are the key properties of N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine?
N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine has a molecular weight of 365.27 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine is sourced from PubChem (CID 66534062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).