1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine

C16H23Br2NO — CID 107741690

IUPAC1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine
SMILESCCC1CCCCC1Oc1c(Br)cc(CNC)cc1Br
InChIInChI=1S/C16H23Br2NO/c1-3-12-6-4-5-7-15(12)20-16-13(17)8-11(10-19-2)9-14(16)18/h8-9,12,15,19H,3-7,10H2,1-2H3
InChIKeyFDIDPOOQOPEMPH-UHFFFAOYSA-N
MW405.17 g/mol
LogP5.28
Rot. Bonds5

About 1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine

1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine (PubChem CID 107741690) has the molecular formula C16H23Br2NO and a molecular weight of 405.17 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine
PubChem CID107741690
Molecular FormulaC16H23Br2NO
Molecular Weight405.17 g/mol
Exact Mass403.01
IUPAC Name1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine
SMILESCCC1CCCCC1Oc1c(Br)cc(CNC)cc1Br
InChIInChI=1S/C16H23Br2NO/c1-3-12-6-4-5-7-15(12)20-16-13(17)8-11(10-19-2)9-14(16)18/h8-9,12,15,19H,3-7,10H2,1-2H3
InChIKeyFDIDPOOQOPEMPH-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.17
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine (CID 107741690) is 1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine is CCC1CCCCC1Oc1c(Br)cc(CNC)cc1Br.
What is the InChIKey of 1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine?
The InChIKey is FDIDPOOQOPEMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Br2NO/c1-3-12-6-4-5-7-15(12)20-16-13(17)8-11(10-19-2)9-14(16)18/h8-9,12,15,19H,3-7,10H2,1-2H3.
What are the key properties of 1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine has a molecular weight of 405.17 g/mol, XLogP of 5.28, 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-(2-ethylcyclohexyl)oxyphenyl]-N-methylmethanamine is sourced from PubChem (CID 107741690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).