1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine

C16H24BrNO2 — CID 103523023

IUPAC1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine
SMILESCOc1ccc(C2(N)CCC(C)C(C)C2)c(OC)c1Br
InChIInChI=1S/C16H24BrNO2/c1-10-7-8-16(18,9-11(10)2)12-5-6-13(19-3)14(17)15(12)20-4/h5-6,10-11H,7-9,18H2,1-4H3
InChIKeyKXLBZVGHKYTXOX-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.08
Rot. Bonds3

About 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine

1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine (PubChem CID 103523023) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine
PubChem CID103523023
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine
SMILESCOc1ccc(C2(N)CCC(C)C(C)C2)c(OC)c1Br
InChIInChI=1S/C16H24BrNO2/c1-10-7-8-16(18,9-11(10)2)12-5-6-13(19-3)14(17)15(12)20-4/h5-6,10-11H,7-9,18H2,1-4H3
InChIKeyKXLBZVGHKYTXOX-UHFFFAOYSA-N
XLogP4.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine?
The IUPAC name of 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine (CID 103523023) is 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine?
The canonical SMILES for 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine is COc1ccc(C2(N)CCC(C)C(C)C2)c(OC)c1Br.
What is the InChIKey of 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine?
The InChIKey is KXLBZVGHKYTXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-10-7-8-16(18,9-11(10)2)12-5-6-13(19-3)14(17)15(12)20-4/h5-6,10-11H,7-9,18H2,1-4H3.
What are the key properties of 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine?
1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,4-dimethoxyphenyl)-3,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 103523023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).