2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine

C18H27BrN2 — CID 63784455

IUPAC2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine
SMILESNCCc1ccc(Br)cc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H27BrN2/c19-16-5-4-15(6-11-20)17(14-16)21-12-9-18(10-13-21)7-2-1-3-8-18/h4-5,14H,1-3,6-13,20H2
InChIKeyZJYQEUXYYMVQHN-UHFFFAOYSA-N
MW351.33 g/mol
LogP4.50
Rot. Bonds3

About 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine

2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine (PubChem CID 63784455) has the molecular formula C18H27BrN2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine
PubChem CID63784455
Molecular FormulaC18H27BrN2
Molecular Weight351.33 g/mol
Exact Mass350.14
IUPAC Name2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine
SMILESNCCc1ccc(Br)cc1N1CCC2(CCCCC2)CC1
InChIInChI=1S/C18H27BrN2/c19-16-5-4-15(6-11-20)17(14-16)21-12-9-18(10-13-21)7-2-1-3-8-18/h4-5,14H,1-3,6-13,20H2
InChIKeyZJYQEUXYYMVQHN-UHFFFAOYSA-N
XLogP4.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine?
The IUPAC name of 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine (CID 63784455) is 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine.
What is the SMILES notation for 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine?
The canonical SMILES for 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine is NCCc1ccc(Br)cc1N1CCC2(CCCCC2)CC1.
What is the InChIKey of 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine?
The InChIKey is ZJYQEUXYYMVQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2/c19-16-5-4-15(6-11-20)17(14-16)21-12-9-18(10-13-21)7-2-1-3-8-18/h4-5,14H,1-3,6-13,20H2.
What are the key properties of 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine?
2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine has a molecular weight of 351.33 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-azaspiro[5.5]undecan-3-yl)-4-bromophenyl]ethanamine is sourced from PubChem (CID 63784455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).