1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine

C20H18BrClN2O — CID 17057033

IUPAC1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESClc1ccc(COc2ccc(CNCc3ccccn3)cc2Br)cc1
InChIInChI=1S/C20H18BrClN2O/c21-19-11-16(12-23-13-18-3-1-2-10-24-18)6-9-20(19)25-14-15-4-7-17(22)8-5-15/h1-11,23H,12-14H2
InChIKeyRMODYMKBYQTUCQ-UHFFFAOYSA-N
MW417.73 g/mol
LogP5.37
Rot. Bonds7

About 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine

1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 17057033) has the molecular formula C20H18BrClN2O and a molecular weight of 417.73 g/mol. Its IUPAC name is 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine
PubChem CID17057033
Molecular FormulaC20H18BrClN2O
Molecular Weight417.73 g/mol
Exact Mass416.03
IUPAC Name1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine
SMILESClc1ccc(COc2ccc(CNCc3ccccn3)cc2Br)cc1
InChIInChI=1S/C20H18BrClN2O/c21-19-11-16(12-23-13-18-3-1-2-10-24-18)6-9-20(19)25-14-15-4-7-17(22)8-5-15/h1-11,23H,12-14H2
InChIKeyRMODYMKBYQTUCQ-UHFFFAOYSA-N
XLogP5.37
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.73
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 29223796
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine;hydrochloride
CID 17156869
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
1-(3-ethoxy-4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 6459415
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 4720336
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]methanamine;hydrochloride
CID 17057006
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 4719779
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207485
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine
CID 17156644

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine (CID 17057033) is 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine is Clc1ccc(COc2ccc(CNCc3ccccn3)cc2Br)cc1.
What is the InChIKey of 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is RMODYMKBYQTUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O/c21-19-11-16(12-23-13-18-3-1-2-10-24-18)6-9-20(19)25-14-15-4-7-17(22)8-5-15/h1-11,23H,12-14H2.
What are the key properties of 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine?
1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 417.73 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 17057033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).