N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine

C16H16BrClFNO — CID 106533376

IUPACN-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H16BrClFNO/c1-2-5-20-10-11-6-13(19)9-14(7-11)21-16-4-3-12(18)8-15(16)17/h3-4,6-9,20H,2,5,10H2,1H3
InChIKeyCGHXOARLIMZGME-UHFFFAOYSA-N
MW372.67 g/mol
LogP5.53
Rot. Bonds6

About N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine

N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine (PubChem CID 106533376) has the molecular formula C16H16BrClFNO and a molecular weight of 372.67 g/mol. Its IUPAC name is N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
PubChem CID106533376
Molecular FormulaC16H16BrClFNO
Molecular Weight372.67 g/mol
Exact Mass371.01
IUPAC NameN-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H16BrClFNO/c1-2-5-20-10-11-6-13(19)9-14(7-11)21-16-4-3-12(18)8-15(16)17/h3-4,6-9,20H,2,5,10H2,1H3
InChIKeyCGHXOARLIMZGME-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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)-3,5-difluorophenyl]methyl]ethanamine
CID 63552010
N-[[3-[(5-chloro-3-pyridinyl)oxy]-5-fluorophenyl]methyl]propan-1-amine
CID 106533487
N-[[4-(2-bromo-4-chlorophenoxy)phenyl]methyl]ethanamine
CID 43283476
1-[3-(2,4-dichlorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 106531214
N-[[4-(4-chlorophenoxy)-3-fluorophenyl]methyl]propan-1-amine
CID 43282990
N-[[6-(2-bromo-4-fluorophenoxy)-5-chloro-3-pyridinyl]methyl]propan-1-amine
CID 62298131
N-[[4-(2,4-dichlorophenoxy)phenyl]methyl]propan-1-amine
CID 43283286
N-[[3-(2,4-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 106533262
N-[[5-(2-bromo-4-chlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620748
N-[[6-(2-bromo-4-chlorophenoxy)-3-chloro-2-pyridinyl]methyl]propan-1-amine
CID 63489529
1-(2-bromo-4-methylphenoxy)-3-(chloromethyl)-5-fluorobenzene
CID 106530632

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine (CID 106533376) is N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine is CCCNCc1cc(F)cc(Oc2ccc(Cl)cc2Br)c1.
What is the InChIKey of N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine?
The InChIKey is CGHXOARLIMZGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClFNO/c1-2-5-20-10-11-6-13(19)9-14(7-11)21-16-4-3-12(18)8-15(16)17/h3-4,6-9,20H,2,5,10H2,1H3.
What are the key properties of N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine?
N-[[3-(2-bromo-4-chlorophenoxy)-5-fluorophenyl]methyl]propan-1-amine has a molecular weight of 372.67 g/mol, XLogP of 5.53, 6 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)-5-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 106533376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).