1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine

C17H25Br2NO — CID 107739848

IUPAC1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine
SMILESCCC1CCC(Oc2c(Br)cc(CC(C)N)cc2Br)CC1
InChIInChI=1S/C17H25Br2NO/c1-3-12-4-6-14(7-5-12)21-17-15(18)9-13(8-11(2)20)10-16(17)19/h9-12,14H,3-8,20H2,1-2H3
InChIKeyOLMCLXYOBPAWFG-UHFFFAOYSA-N
MW419.20 g/mol
LogP5.45
Rot. Bonds5

About 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine

1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine (PubChem CID 107739848) has the molecular formula C17H25Br2NO and a molecular weight of 419.20 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine
PubChem CID107739848
Molecular FormulaC17H25Br2NO
Molecular Weight419.20 g/mol
Exact Mass417.03
IUPAC Name1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine
SMILESCCC1CCC(Oc2c(Br)cc(CC(C)N)cc2Br)CC1
InChIInChI=1S/C17H25Br2NO/c1-3-12-4-6-14(7-5-12)21-17-15(18)9-13(8-11(2)20)10-16(17)19/h9-12,14H,3-8,20H2,1-2H3
InChIKeyOLMCLXYOBPAWFG-UHFFFAOYSA-N
XLogP5.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.20
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine
CID 107739935
1-[2-(4-ethylcyclohexyl)oxy-3-fluorophenyl]propan-2-amine
CID 115958578
1-[4-(4-ethylcyclohexyl)oxy-3-methoxyphenyl]propan-2-amine
CID 64776692
1-[3,5-dichloro-2-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine
CID 64774236
5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene
CID 112621406
1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine
CID 64775881
1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine
CID 65459301
1-[3,5-dibromo-4-(2-ethoxyethoxy)phenyl]propan-2-amine
CID 107739733
1-(3-bromo-2-cyclobutyloxy-5-fluorophenyl)propan-2-amine
CID 117486565
1-(3-bromo-2-cyclopentyloxyphenyl)propan-2-amine
CID 61391929
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
1-[3-bromo-4-(2-ethylcyclohexyl)oxyphenyl]propan-2-amine
CID 63863292

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine?
The IUPAC name of 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine (CID 107739848) is 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine?
The canonical SMILES for 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine is CCC1CCC(Oc2c(Br)cc(CC(C)N)cc2Br)CC1.
What is the InChIKey of 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine?
The InChIKey is OLMCLXYOBPAWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2NO/c1-3-12-4-6-14(7-5-12)21-17-15(18)9-13(8-11(2)20)10-16(17)19/h9-12,14H,3-8,20H2,1-2H3.
What are the key properties of 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine?
1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine has a molecular weight of 419.20 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine is sourced from PubChem (CID 107739848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).