3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine

C22H25BrN2 — CID 175410508

IUPAC3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine
SMILESCNc1nc2ccccc2cc1CCc1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C22H25BrN2/c1-22(2,3)18-11-15(12-19(23)14-18)9-10-17-13-16-7-5-6-8-20(16)25-21(17)24-4/h5-8,11-14H,9-10H2,1-4H3,(H,24,25)
InChIKeyXUYARZXHMNPABZ-UHFFFAOYSA-N
MW397.36 g/mol
LogP6.12
Rot. Bonds4

About 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine

3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine (PubChem CID 175410508) has the molecular formula C22H25BrN2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine.

Molecular Properties

Compound Name3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine
PubChem CID175410508
Molecular FormulaC22H25BrN2
Molecular Weight397.36 g/mol
Exact Mass396.12
IUPAC Name3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine
SMILESCNc1nc2ccccc2cc1CCc1cc(Br)cc(C(C)(C)C)c1
InChIInChI=1S/C22H25BrN2/c1-22(2,3)18-11-15(12-19(23)14-18)9-10-17-13-16-7-5-6-8-20(16)25-21(17)24-4/h5-8,11-14H,9-10H2,1-4H3,(H,24,25)
InChIKeyXUYARZXHMNPABZ-UHFFFAOYSA-N
XLogP6.12
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine?
The IUPAC name of 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine (CID 175410508) is 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine.
What is the SMILES notation for 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine?
The canonical SMILES for 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine is CNc1nc2ccccc2cc1CCc1cc(Br)cc(C(C)(C)C)c1.
What is the InChIKey of 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine?
The InChIKey is XUYARZXHMNPABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2/c1-22(2,3)18-11-15(12-19(23)14-18)9-10-17-13-16-7-5-6-8-20(16)25-21(17)24-4/h5-8,11-14H,9-10H2,1-4H3,(H,24,25).
What are the key properties of 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine?
3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine has a molecular weight of 397.36 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromo-5-tert-butylphenyl)ethyl]-N-methylquinolin-2-amine is sourced from PubChem (CID 175410508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).