1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine

C16H17BrClNO — CID 105089165

IUPAC1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine
SMILESCC(Oc1cccc(Cl)c1)C(N)Cc1ccc(Br)cc1
InChIInChI=1S/C16H17BrClNO/c1-11(20-15-4-2-3-14(18)10-15)16(19)9-12-5-7-13(17)8-6-12/h2-8,10-11,16H,9,19H2,1H3
InChIKeyPCWLUHBOIXWUQS-UHFFFAOYSA-N
MW354.68 g/mol
LogP4.44
Rot. Bonds5

About 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine

1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine (PubChem CID 105089165) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine
PubChem CID105089165
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine
SMILESCC(Oc1cccc(Cl)c1)C(N)Cc1ccc(Br)cc1
InChIInChI=1S/C16H17BrClNO/c1-11(20-15-4-2-3-14(18)10-15)16(19)9-12-5-7-13(17)8-6-12/h2-8,10-11,16H,9,19H2,1H3
InChIKeyPCWLUHBOIXWUQS-UHFFFAOYSA-N
XLogP4.44
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.68
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenoxy)-1-(5-ethyl-2-pyridinyl)butan-2-amine
CID 105168932
1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine
CID 102622785
3-(3-chlorophenoxy)-1-cyclopropylbutan-2-amine
CID 105152855
3-(3-chlorophenoxy)-1-(4-methyl-1,3-thiazol-2-yl)butan-2-amine
CID 105171525
2-(3-chlorophenoxy)-5-methyloctan-3-amine
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CID 63803972
2-(3-chlorophenoxy)-6-methylhept-6-en-3-amine
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4-(3-chlorophenoxy)-2,2-dimethylpentan-3-amine
CID 105146009
2-(3-chlorophenoxy)-1-cyclobutylpropan-1-amine
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3-(3-chlorophenoxy)-N-ethyl-1-phenylbutan-2-amine
CID 105084432
1-chloro-3-propan-2-yloxybenzene;hydrazine
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CID 86262539

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine?
The IUPAC name of 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine (CID 105089165) is 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine?
The canonical SMILES for 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine is CC(Oc1cccc(Cl)c1)C(N)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine?
The InChIKey is PCWLUHBOIXWUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-11(20-15-4-2-3-14(18)10-15)16(19)9-12-5-7-13(17)8-6-12/h2-8,10-11,16H,9,19H2,1H3.
What are the key properties of 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine?
1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine has a molecular weight of 354.68 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine is sourced from PubChem (CID 105089165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).