6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine

C16H22BrNO — CID 55248456

IUPAC6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESBrc1ccc2c(c1)CCC(NCC1CCCCO1)C2
InChIInChI=1S/C16H22BrNO/c17-14-6-4-13-10-15(7-5-12(13)9-14)18-11-16-3-1-2-8-19-16/h4,6,9,15-16,18H,1-3,5,7-8,10-11H2
InChIKeyAJZPDQLXYPHMJO-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.47
Rot. Bonds3

About 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine

6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 55248456) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID55248456
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESBrc1ccc2c(c1)CCC(NCC1CCCCO1)C2
InChIInChI=1S/C16H22BrNO/c17-14-6-4-13-10-15(7-5-12(13)9-14)18-11-16-3-1-2-8-19-16/h4,6,9,15-16,18H,1-3,5,7-8,10-11H2
InChIKeyAJZPDQLXYPHMJO-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 55248456) is 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine is Brc1ccc2c(c1)CCC(NCC1CCCCO1)C2.
What is the InChIKey of 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is AJZPDQLXYPHMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c17-14-6-4-13-10-15(7-5-12(13)9-14)18-11-16-3-1-2-8-19-16/h4,6,9,15-16,18H,1-3,5,7-8,10-11H2.
What are the key properties of 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 324.26 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(oxan-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 55248456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).