N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine

C16H17BrClNO — CID 105406870

IUPACN-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(C)c(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H17BrClNO/c1-3-19-10-12-5-4-11(2)16(8-12)20-15-7-6-13(18)9-14(15)17/h4-9,19H,3,10H2,1-2H3
InChIKeyFUYIPCOIGJTCOH-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.31
Rot. Bonds5

About N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine

N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine (PubChem CID 105406870) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine
PubChem CID105406870
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC NameN-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(C)c(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H17BrClNO/c1-3-19-10-12-5-4-11(2)16(8-12)20-15-7-6-13(18)9-14(15)17/h4-9,19H,3,10H2,1-2H3
InChIKeyFUYIPCOIGJTCOH-UHFFFAOYSA-N
XLogP5.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406866
N-[[4-(2-bromo-4-chlorophenoxy)phenyl]methyl]ethanamine
CID 43283476
N-[[4-(2-bromo-4-chlorophenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552010
N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773758
N-[[3-(2-chloro-5-methylphenoxy)-4-methylphenyl]methyl]ethanamine
CID 105407022
N-[[6-(2-bromo-4-chlorophenoxy)-5-chloro-3-pyridinyl]methyl]ethanamine
CID 62321494
1-[3-(5-chloro-2-methylphenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105407414
N-[[3-(2-fluorophenoxy)-4-methylphenyl]methyl]ethanamine
CID 105406669
N-[[3-chloro-4-(5-fluoro-2-methylphenoxy)phenyl]methyl]ethanamine
CID 102990193
N-[[3-(2-bromophenoxy)-4-methylphenyl]methyl]propan-1-amine
CID 105406443
1-[3-(2,4-dichlorophenoxy)-4-methylphenyl]-N-methylmethanamine
CID 105406792
[3-bromo-4-(2-bromo-4-chlorophenoxy)phenyl]methanol
CID 114062434

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine (CID 105406870) is N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine is CCNCc1ccc(C)c(Oc2ccc(Cl)cc2Br)c1.
What is the InChIKey of N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine?
The InChIKey is FUYIPCOIGJTCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-3-19-10-12-5-4-11(2)16(8-12)20-15-7-6-13(18)9-14(15)17/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine?
N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine has a molecular weight of 354.68 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-4-chlorophenoxy)-4-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 105406870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).