N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine

C16H16BrCl2NO — CID 63501536

IUPACN-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-2-20-9-11-4-3-5-14(17)16(11)21-10-12-6-7-13(18)8-15(12)19/h3-8,20H,2,9-10H2,1H3
InChIKeyFPYCQPAMZGKDQY-UHFFFAOYSA-N
MW389.12 g/mol
LogP5.44
Rot. Bonds6

About N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine

N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine (PubChem CID 63501536) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
PubChem CID63501536
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC NameN-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-2-20-9-11-4-3-5-14(17)16(11)21-10-12-6-7-13(18)8-15(12)19/h3-8,20H,2,9-10H2,1H3
InChIKeyFPYCQPAMZGKDQY-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.12
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499927
(2R)-1-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propan-2-ol
CID 51987173
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 62699145
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methylphenyl]methyl]ethanamine
CID 115952569
N-[[3-bromo-2-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]ethanamine
CID 63498834
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methoxyethanamine
CID 17212686
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212650
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17206183
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 4716969
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine
CID 4716879

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine (CID 63501536) is N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine is CCNCc1cccc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is FPYCQPAMZGKDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-2-20-9-11-4-3-5-14(17)16(11)21-10-12-6-7-13(18)8-15(12)19/h3-8,20H,2,9-10H2,1H3.
What are the key properties of N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine?
N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 389.12 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 63501536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).