1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine

C16H17BrClNO — CID 81165959

IUPAC1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-2-12(19)9-11-7-8-16(14(18)10-11)20-15-6-4-3-5-13(15)17/h3-8,10,12H,2,9,19H2,1H3
InChIKeyJLZOWDKNYAFYFZ-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.17
Rot. Bonds5

About 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine

1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine (PubChem CID 81165959) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
PubChem CID81165959
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2ccccc2Br)c(Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-2-12(19)9-11-7-8-16(14(18)10-11)20-15-6-4-3-5-13(15)17/h3-8,10,12H,2,9,19H2,1H3
InChIKeyJLZOWDKNYAFYFZ-UHFFFAOYSA-N
XLogP5.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
CID 81160657
1-[3-chloro-4-(2-ethylphenoxy)phenyl]butan-2-amine
CID 81160068
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]butan-2-amine
CID 81160055
1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
CID 81159953
[4-(2-bromophenoxy)-3-chlorophenyl]methanol
CID 81152045
1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
CID 63942550
1-[2-(4-bromo-2,5-dichlorophenoxy)phenyl]butan-2-amine
CID 107661682
1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
CID 63816803
1-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]butan-2-amine
CID 81160757
1-[3-(2-chlorophenoxy)phenyl]butan-2-amine
CID 63941363
1-[4-(2-chloro-4-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63803843
N-[[4-(2-bromophenoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 81145933

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine?
The IUPAC name of 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine (CID 81165959) is 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine?
The canonical SMILES for 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine is CCC(N)Cc1ccc(Oc2ccccc2Br)c(Cl)c1.
What is the InChIKey of 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine?
The InChIKey is JLZOWDKNYAFYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-2-12(19)9-11-7-8-16(14(18)10-11)20-15-6-4-3-5-13(15)17/h3-8,10,12H,2,9,19H2,1H3.
What are the key properties of 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine?
1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine has a molecular weight of 354.68 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine is sourced from PubChem (CID 81165959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).