N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine

C16H16BrCl2NO — CID 107660992

IUPACN-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-2-20-9-11-5-3-4-6-12(11)10-21-16-8-14(18)13(17)7-15(16)19/h3-8,20H,2,9-10H2,1H3
InChIKeyPNJNUUFSNGOMNT-UHFFFAOYSA-N
MW389.12 g/mol
LogP5.44
Rot. Bonds6

About N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine

N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 107660992) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID107660992
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC NameN-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C16H16BrCl2NO/c1-2-20-9-11-5-3-4-6-12(11)10-21-16-8-14(18)13(17)7-15(16)19/h3-8,20H,2,9-10H2,1H3
InChIKeyPNJNUUFSNGOMNT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[2-[(2-chloro-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62450280
N-[[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62451825
N-[[2-[(4-bromo-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 63496855
N-[[2-[(3,4-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 63497555
N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 114676831
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-N-methylpyridin-2-amine
CID 107660638
N-[[3-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499927
3-[(4-bromo-2,5-dichlorophenoxy)methyl]-2-methylaniline
CID 107656068
N-[[2-[(2-chloro-4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 106861648
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66531075
1-[4-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 107661048
N-[[2-(4-bromo-2,5-dichlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 107660753

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine (CID 107660992) is N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1ccccc1COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is PNJNUUFSNGOMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-2-20-9-11-5-3-4-6-12(11)10-21-16-8-14(18)13(17)7-15(16)19/h3-8,20H,2,9-10H2,1H3.
What are the key properties of N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine?
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]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-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 107660992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).