1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine

C16H17BrClNO — CID 63942550

IUPAC1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Oc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-2-13(19)8-11-4-3-5-14(9-11)20-16-7-6-12(17)10-15(16)18/h3-7,9-10,13H,2,8,19H2,1H3
InChIKeyHLVSDLFNVLAYNQ-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.17
Rot. Bonds5

About 1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine

1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine (PubChem CID 63942550) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
PubChem CID63942550
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Oc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C16H17BrClNO/c1-2-13(19)8-11-4-3-5-14(9-11)20-16-7-6-12(17)10-15(16)18/h3-7,9-10,13H,2,8,19H2,1H3
InChIKeyHLVSDLFNVLAYNQ-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-(2-chlorophenoxy)phenyl]butan-2-amine
CID 63941363
1-[3-(2-chloro-5-methylphenoxy)phenyl]butan-2-amine
CID 63943720
1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
CID 81160657
2-[3-(4-bromo-2-chlorophenoxy)phenyl]ethanamine
CID 63942549
1-[3-(2,5-dimethylphenoxy)phenyl]butan-2-amine
CID 63941760
1-[3-(3,5-dichlorophenoxy)phenyl]butan-2-amine;hydrochloride
CID 170889011
1-[3-(2,4-dibromophenoxy)phenyl]propan-2-amine
CID 64713841
1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
CID 81159953
1-[3-(4-chloro-3-fluorophenoxy)phenyl]butan-2-amine
CID 82727397
1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
CID 81165959
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
1-[5-chloro-2-(3-ethylphenoxy)phenyl]butan-2-amine
CID 114862642

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine (CID 63942550) is 1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine is CCC(N)Cc1cccc(Oc2ccc(Br)cc2Cl)c1.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine?
The InChIKey is HLVSDLFNVLAYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-2-13(19)8-11-4-3-5-14(9-11)20-16-7-6-12(17)10-15(16)18/h3-7,9-10,13H,2,8,19H2,1H3.
What are the key properties of 1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine?
1-[3-(4-bromo-2-chlorophenoxy)phenyl]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-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 63942550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).