N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine

C17H19BrClNO — CID 102773758

IUPACN-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cc(Cl)ccc2C)c(Br)c1
InChIInChI=1S/C17H19BrClNO/c1-3-20-10-13-5-6-14(16(18)8-13)11-21-17-9-15(19)7-4-12(17)2/h4-9,20H,3,10-11H2,1-2H3
InChIKeyDWEIGRSKSZCJIF-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.10
Rot. Bonds6

About N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 102773758) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID102773758
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC NameN-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cc(Cl)ccc2C)c(Br)c1
InChIInChI=1S/C17H19BrClNO/c1-3-20-10-13-5-6-14(16(18)8-13)11-21-17-9-15(19)7-4-12(17)2/h4-9,20H,3,10-11H2,1-2H3
InChIKeyDWEIGRSKSZCJIF-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102772848
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102774021
N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine
CID 105406870
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 102772906
N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773019
N-[(3-bromo-4-methylphenyl)methyl]ethanamine
CID 81471854
N-[[3-bromo-4-[(2-bromophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 102772693
N-[[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 107742064
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 102773976
N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine
CID 102773297

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine (CID 102773758) is N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(COc2cc(Cl)ccc2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is DWEIGRSKSZCJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-3-20-10-13-5-6-14(16(18)8-13)11-21-17-9-15(19)7-4-12(17)2/h4-9,20H,3,10-11H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 368.70 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102773758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).