1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine

C16H16BrCl2NO — CID 63461597

IUPAC1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine
SMILESCCC(N)C(Oc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrCl2NO/c1-2-15(20)16(10-4-3-5-11(17)8-10)21-12-6-7-13(18)14(19)9-12/h3-9,15-16H,2,20H2,1H3
InChIKeyAEIHABKNTXOUDV-UHFFFAOYSA-N
MW389.12 g/mol
LogP5.61
Rot. Bonds5

About 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine

1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine (PubChem CID 63461597) has the molecular formula C16H16BrCl2NO and a molecular weight of 389.12 g/mol. Its IUPAC name is 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine
PubChem CID63461597
Molecular FormulaC16H16BrCl2NO
Molecular Weight389.12 g/mol
Exact Mass386.98
IUPAC Name1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine
SMILESCCC(N)C(Oc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrCl2NO/c1-2-15(20)16(10-4-3-5-11(17)8-10)21-12-6-7-13(18)14(19)9-12/h3-9,15-16H,2,20H2,1H3
InChIKeyAEIHABKNTXOUDV-UHFFFAOYSA-N
XLogP5.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.12
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dichlorophenoxy)-1-(3-methylphenyl)butan-2-amine
CID 63460308
1-(3,4-dichlorophenoxy)-1-(4-fluorophenyl)butan-2-amine
CID 63461965
2-(3-bromophenyl)-2-(3,4-dichlorophenoxy)ethanamine
CID 55194152
1-(3-chlorophenoxy)-1-(3-chlorophenyl)butan-2-amine
CID 63457460
1-(3-bromophenyl)-1-(4-chloro-2-methylphenoxy)butan-2-amine
CID 63458623
1-(2-bromophenoxy)-1-(3-bromophenyl)butan-2-amine
CID 63460434
1-(4-bromo-3-fluorophenoxy)-1-(3-chlorophenyl)butan-2-amine
CID 65203639
1-(4-bromo-2-methylphenoxy)-1-(3-bromophenyl)butan-2-amine
CID 63460868
1-(3-bromophenyl)-1-(2-iodophenoxy)butan-2-amine
CID 63459762
1-(3-bromophenyl)-1-butan-2-yloxybutan-2-amine
CID 55017913
1-(3-bromophenyl)-1-(2,3-difluorophenoxy)butan-2-amine
CID 63038140
[2-[2-amino-1-(3-bromophenyl)butoxy]phenyl]methanol
CID 63653949

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine (CID 63461597) is 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine is CCC(N)C(Oc1ccc(Cl)c(Cl)c1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine?
The InChIKey is AEIHABKNTXOUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrCl2NO/c1-2-15(20)16(10-4-3-5-11(17)8-10)21-12-6-7-13(18)14(19)9-12/h3-9,15-16H,2,20H2,1H3.
What are the key properties of 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine?
1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine has a molecular weight of 389.12 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-1-(3,4-dichlorophenoxy)butan-2-amine is sourced from PubChem (CID 63461597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).