1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine

C18H28BrNO — CID 115962866

IUPAC1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine
SMILESCCC1CCCCC1Oc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C18H28BrNO/c1-4-14-7-5-6-8-17(14)21-18-12(2)9-16(19)11-15(18)10-13(3)20/h9,11,13-14,17H,4-8,10,20H2,1-3H3
InChIKeyZXPDOJCYEXXZKK-UHFFFAOYSA-N
MW354.33 g/mol
LogP4.99
Rot. Bonds5

About 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine

1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine (PubChem CID 115962866) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine
PubChem CID115962866
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine
SMILESCCC1CCCCC1Oc1c(C)cc(Br)cc1CC(C)N
InChIInChI=1S/C18H28BrNO/c1-4-14-7-5-6-8-17(14)21-18-12(2)9-16(19)11-15(18)10-13(3)20/h9,11,13-14,17H,4-8,10,20H2,1-3H3
InChIKeyZXPDOJCYEXXZKK-UHFFFAOYSA-N
XLogP4.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
CID 63861766
1-[3-bromo-4-(2-ethylcyclohexyl)oxyphenyl]propan-2-amine
CID 63863292
[4-(2-ethylcyclohexyl)oxy-3,5-dimethylphenyl]methanol
CID 63862685
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-[5-bromo-2-(2-ethoxyethoxy)-3-methylphenyl]propan-2-amine
CID 112621689
1-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]propan-2-amine
CID 115962897
[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]methanamine
CID 107741276
5-bromo-1-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-3-methylbenzene
CID 112621406
4-(2-ethylcyclohexyl)oxy-N'-hydroxy-3,5-dimethylbenzenecarboximidamide
CID 77068944
1-[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106455680
2-[2-(2-aminopropyl)-4-bromo-6-methylphenoxy]propanenitrile
CID 112621686
1-[5-bromo-3-methyl-2-(4-methylpentoxy)phenyl]propan-2-amine
CID 112621728

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine?
The IUPAC name of 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine (CID 115962866) is 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine?
The canonical SMILES for 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine is CCC1CCCCC1Oc1c(C)cc(Br)cc1CC(C)N.
What is the InChIKey of 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine?
The InChIKey is ZXPDOJCYEXXZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-4-14-7-5-6-8-17(14)21-18-12(2)9-16(19)11-15(18)10-13(3)20/h9,11,13-14,17H,4-8,10,20H2,1-3H3.
What are the key properties of 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine?
1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine has a molecular weight of 354.33 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine is sourced from PubChem (CID 115962866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).