(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C17H24BrNO — CID 115400729

IUPAC(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc(Br)cc1NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C17H24BrNO/c1-16(2)11-7-8-17(3,10-11)15(16)19-13-9-12(18)5-6-14(13)20-4/h5-6,9,11,15,19H,7-8,10H2,1-4H3/t11-,15?,17+/m0/s1
InChIKeyQCKZSIWVIJUZBL-UERVYEITSA-N
MW338.29 g/mol
LogP5.08
Rot. Bonds3

About (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400729) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400729
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCOc1ccc(Br)cc1NC1C(C)(C)[C@H]2CC[C@]1(C)C2
InChIInChI=1S/C17H24BrNO/c1-16(2)11-7-8-17(3,10-11)15(16)19-13-9-12(18)5-6-14(13)20-4/h5-6,9,11,15,19H,7-8,10H2,1-4H3/t11-,15?,17+/m0/s1
InChIKeyQCKZSIWVIJUZBL-UERVYEITSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.29
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400729) is (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is COc1ccc(Br)cc1NC1C(C)(C)[C@H]2CC[C@]1(C)C2.
What is the InChIKey of (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is QCKZSIWVIJUZBL-UERVYEITSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-16(2)11-7-8-17(3,10-11)15(16)19-13-9-12(18)5-6-14(13)20-4/h5-6,9,11,15,19H,7-8,10H2,1-4H3/t11-,15?,17+/m0/s1.
What are the key properties of (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 338.29 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(5-bromo-2-methoxyphenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).