1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine

C16H16Br2ClNO — CID 81160657

IUPAC1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2ccc(Br)cc2Br)c(Cl)c1
InChIInChI=1S/C16H16Br2ClNO/c1-2-12(20)7-10-3-5-16(14(19)8-10)21-15-6-4-11(17)9-13(15)18/h3-6,8-9,12H,2,7,20H2,1H3
InChIKeyWSNZSOGFAIJCMA-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.94
Rot. Bonds5

About 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine

1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine (PubChem CID 81160657) has the molecular formula C16H16Br2ClNO and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
PubChem CID81160657
Molecular FormulaC16H16Br2ClNO
Molecular Weight433.57 g/mol
Exact Mass430.93
IUPAC Name1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(Oc2ccc(Br)cc2Br)c(Cl)c1
InChIInChI=1S/C16H16Br2ClNO/c1-2-12(20)7-10-3-5-16(14(19)8-10)21-15-6-4-11(17)9-13(15)18/h3-6,8-9,12H,2,7,20H2,1H3
InChIKeyWSNZSOGFAIJCMA-UHFFFAOYSA-N
XLogP5.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-bromophenoxy)-3-chlorophenyl]butan-2-amine
CID 81165959
1-[3-(2,4-dibromophenoxy)-4-methylphenyl]butan-2-amine
CID 105411268
1-[3-(4-bromo-2-chlorophenoxy)phenyl]butan-2-amine
CID 63942550
1-[3-chloro-4-(4-chloro-2-methylphenoxy)phenyl]butan-2-amine
CID 81160055
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
CID 81159953
1-[3-chloro-4-(2-ethylphenoxy)phenyl]butan-2-amine
CID 81160068
1-[4-(2-chloro-4-methylphenoxy)-3-fluorophenyl]butan-2-amine
CID 63803843
1-[4-(2-bromo-4-fluorophenoxy)-3-fluorophenyl]butan-2-amine
CID 63816803
1-[3-chloro-4-(methoxymethoxy)phenyl]butan-2-amine
CID 65364855
1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890189
1-[4-(5-bromo-2-fluorophenoxy)-3-methylphenyl]butan-2-amine
CID 114677110

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine (CID 81160657) is 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(Oc2ccc(Br)cc2Br)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine?
The InChIKey is WSNZSOGFAIJCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2ClNO/c1-2-12(20)7-10-3-5-16(14(19)8-10)21-15-6-4-11(17)9-13(15)18/h3-6,8-9,12H,2,7,20H2,1H3.
What are the key properties of 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine?
1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine has a molecular weight of 433.57 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2,4-dibromophenoxy)phenyl]butan-2-amine is sourced from PubChem (CID 81160657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).